NP-MRD: Showing NP-Card for SW-163B (NP0003985)

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Record Information

Version

1.0

Created at

2020-12-09 01:30:54 UTC

Updated at

2021-07-15 16:47:55 UTC

NP-MRD ID

NP0003985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SW-163B

Provided By

NPAtlas

Description

N-[15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. SW-163B is found in Streptomyces and Streptomyces sp. SNA15896. It was first documented in 2001 (PMID: 11827027). Based on a literature review very few articles have been published on N-[15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 87 89  0  0  0  0            999 V2000
   -0.5602    2.7313    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.5221    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3139    1.7576    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.8137   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.8448   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.5586   -1.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9423    0.5174   -0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.4914    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.4634    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    1.5295    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.6093    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    2.6895    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    1.7113    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    0.6535    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.3613   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -0.3805    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483    0.4296    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5556   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -0.4891   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.6855   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8678   -1.7890   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.0192   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.6120   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.1699   -2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -2.6774   -0.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9778   -3.9583   -1.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3847   -5.1226   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -4.3374   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -2.5186    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.6426    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.9662    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.3728    0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3414   -2.2894   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -1.7849    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    0.0304   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2125    0.1538   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    1.0788    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8982    2.4360    0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2364    2.7692    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.3938    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    3.7188    2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413    3.4359    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    2.8183    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.4887   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    0.8147   -0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.3661   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    1.8188   -1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    3.1004    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    3.5375    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.4465    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.6756    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    0.7643   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -0.3328   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    3.3895    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1053    3.5154    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    1.8514    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139   -1.1566   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   -1.2492   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.2632   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.6261    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -2.7243   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9852   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4789    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.9590    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7723   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -6.0573   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -5.0746    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -5.1698   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.4803   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -5.2262   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -4.6262   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.3295   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427   -2.3685   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -1.9744   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -2.8861    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884   -1.4206    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.2779    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    0.3086    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689   -0.0840   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    1.1064    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    2.5169   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    3.1784    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    3.6143    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307    4.2039    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670    3.6842    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944    2.5927   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    2.0117   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  2  0  0  0  0
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 37 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 46  2  1  0  0  0  0
 18 10  1  0  0  0  0
 44 39  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  1  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
 11 54  1  0  0  0  0
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M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
   -0.5602    2.7313    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.5221    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3139    1.7576    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.8137   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.8448   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.5586   -1.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9423    0.5174   -0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.4914    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.4634    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    1.5295    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.6093    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    2.6895    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    1.7113    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    0.6535    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.3613   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -0.3805    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483    0.4296    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5556   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -0.4891   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.6855   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8678   -1.7890   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.0192   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.6120   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.1699   -2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -2.6774   -0.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9778   -3.9583   -1.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3847   -5.1226   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -4.3374   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -2.5186    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.6426    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.9662    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.3728    0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3414   -2.2894   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -1.7849    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6852    1.8514    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139   -1.1566   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   -1.2492   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.2632   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.6261    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -2.7243   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9852   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4789    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.9590    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7723   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8025   -3.4803   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -5.2262   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -4.6262   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.3295   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0428   -2.8861    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884   -1.4206    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.2779    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4334    1.1064    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    2.5169   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2022    2.0117   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
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 35 36  1  0
 35 37  1  0
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 42 43  1  0
 43 44  2  0
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 46 47  2  0
 46  2  1  0
 18 10  1  0
 44 39  1  0
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  2 51  1  1
  6 52  1  6
  7 53  1  0
 11 54  1  0
 12 55  1  0
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 15 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
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 25 64  1  1
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 38 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END


  Mrv1652307012117493D          

 87 89  0  0  0  0            999 V2000
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   -0.0392    1.5221    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9423    0.5174   -0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.4914    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.4634    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    1.5295    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0  0  0  0
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 46  2  1  0  0  0  0
 18 10  1  0  0  0  0
 44 39  1  0  0  0  0
  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
  2 51  1  1  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
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 27 68  1  0  0  0  0
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 33 72  1  0  0  0  0
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 41 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@]([H])(C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C(C(=O)O[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O12/c1-17(2)26-31(42)44-18(3)24(35-28(39)21-13-10-14-22(25(21)37)34-16-36)30(41)45-19(4)29(40)46-23(15-20-11-8-7-9-12-20)27(38)33(5,6)32(43)47-26/h7-14,16-19,23-24,26-27,37-38H,15H2,1-6H3,(H,34,36)(H,35,39)/t18-,19-,23-,24-,26-,27+/m0/s1

> <INCHI_KEY>
KHAIDUWWKKROCZ-UHFFFAOYSA-N

> <FORMULA>
C33H40N2O12

> <MOLECULAR_WEIGHT>
656.685

> <EXACT_MASS>
656.258124736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.3276963755974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,7S,10S,14S,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
4.339127813

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.481943621032585

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311275407831

> <JCHEM_PKA_STRONGEST_BASIC>
-1.865712148486745

> <JCHEM_POLAR_SURFACE_AREA>
203.85999999999996

> <JCHEM_REFRACTIVITY>
164.75499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,7S,10S,14S,15S)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
   -0.5602    2.7313    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.5221    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3139    1.7576    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.8137   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.8448   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.5586   -1.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9423    0.5174   -0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.4914    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.4634    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    1.5295    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.6093    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    2.6895    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    1.7113    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    0.6535    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.3613   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -0.3805    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483    0.4296    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9778   -3.9583   -1.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3847   -5.1226   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8409   -2.5186    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3981   -0.9662    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.3728    0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3414   -2.2894   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -1.7849    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    0.0304   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2125    0.1538   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    1.0788    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8982    2.4360    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    2.7692    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.3938    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    3.7188    2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413    3.4359    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    2.8183    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0572   -1.2492   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3219   -0.6261    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -2.7243   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9852   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4789    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.9590    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7723   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -6.0573   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -5.0746    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -5.1698   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.4803   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -5.2262   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -4.6262   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.3295   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9222   -1.9744   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 20  1  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.560   2.731   1.875  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.039   1.522   1.085  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.314   1.758   0.754  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.954   1.814  -0.418  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.170   2.845  -1.161  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.530   0.559  -1.025  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.942   0.517  -0.698  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.590   1.491   0.046  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.868   2.463   0.477  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.016   1.530   0.395  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.432   2.609   1.164  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.751   2.689   1.517  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.664   1.711   1.116  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.238   0.654   0.358  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.119  -0.361  -0.071  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.479  -0.381   0.223  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.148   0.430   0.872  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.879   0.556  -0.015  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.463  -0.489  -0.763  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.814  -0.686  -0.648  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.868  -1.789  -0.486  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.857  -1.019  -1.582  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.367  -1.612  -1.446  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.281  -1.170  -2.228  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.763  -2.677  -0.532  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.978  -3.958  -1.364  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.385  -5.123  -0.520  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.333  -4.337  -2.051  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.841  -2.519   0.269  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.656  -1.643   0.823  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.398  -0.966   1.854  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.998  -1.373   0.255  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.341  -2.289  -0.900  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.983  -1.785   1.366  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.314   0.030  -0.076  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.213   0.154  -1.478  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.378   1.079   0.482  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.898   2.436   0.048  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.236   2.769   0.488  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.472   3.394   1.707  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.750   3.719   2.114  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.841   3.436   1.325  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.627   2.818   0.115  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.329   2.489  -0.297  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.132   0.815  -0.029  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.934   1.366  -0.074  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.446   1.819  -1.172  0.00  0.00           O+0
HETATM   48  H   UNK     0       0.179   3.100   2.586  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.843   3.538   1.150  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.509   2.446   2.394  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.077   0.676   1.800  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.436   0.764  -2.135  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.431  -0.333  -1.108  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.728   3.389   1.491  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.105   3.515   2.117  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.685   1.851   1.437  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.714  -1.157  -0.654  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.057  -1.249  -0.183  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.896  -1.263  -1.150  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.322  -0.626   0.354  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.430  -2.724  -0.070  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.412  -1.985  -1.433  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.622  -1.479   0.266  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.125  -2.959   0.116  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.727  -3.772  -2.153  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.016  -6.057  -1.039  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.835  -5.075   0.444  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.487  -5.170  -0.367  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.803  -3.480  -2.535  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.200  -5.226  -2.665  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.025  -4.626  -1.210  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.969  -3.329  -0.702  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.443  -2.369  -1.011  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.922  -1.974  -1.862  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.043  -2.886   1.460  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.988  -1.421   1.062  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.712  -1.278   2.313  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.350   0.309   0.198  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.069  -0.084  -1.916  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.433   1.106   1.610  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.765   2.517  -1.055  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.151   3.178   0.456  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.608   3.614   2.324  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.931   4.204   3.062  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.867   3.684   1.628  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.494   2.593  -0.515  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.202   2.012  -1.245  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   46   51                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20   52                                             
CONECT    7    6    8   53                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   58                                                  
CONECT   17   16                                                            
CONECT   18   14   19   10                                                  
CONECT   19   18   59                                                       
CONECT   20    6   21   22   60                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   64                                             
CONECT   26   25   27   28   65                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   69   70   71                                             
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32   72   73   74                                             
CONECT   34   32   75   76   77                                             
CONECT   35   32   36   37   78                                             
CONECT   36   35   79                                                       
CONECT   37   35   38   45   80                                             
CONECT   38   37   39   81   82                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41   83                                                  
CONECT   41   40   42   84                                                  
CONECT   42   41   43   85                                                  
CONECT   43   42   44   86                                                  
CONECT   44   43   39   87                                                  
CONECT   45   37   46                                                       
CONECT   46   45   47    2                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
   -0.5602    2.7313    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.5221    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3139    1.7576    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.8137   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.8448   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.5586   -1.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9423    0.5174   -0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.4914    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.4634    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    1.5295    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.6093    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    2.6895    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    1.7113    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    0.6535    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.3613   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -0.3805    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483    0.4296    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.5556   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -0.4891   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.6855   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8678   -1.7890   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.0192   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9778   -3.9583   -1.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3847   -5.1226   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3981   -0.9662    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9831   -1.7849    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    0.0304   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2125    0.1538   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    1.0788    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8982    2.4360    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    2.7692    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.3938    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8413    3.4359    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    2.8183    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.4887   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7283    3.3895    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1053    3.5154    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    1.8514    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139   -1.1566   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   -1.2492   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.2632   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.6261    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -2.7243   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9852   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4789    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.9590    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7723   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -6.0573   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -5.0746    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -5.1698   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.4803   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -5.2262   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -4.6262   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.3295   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427   -2.3685   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -1.9744   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -2.8861    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884   -1.4206    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.2779    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0689   -0.0840   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7651    2.5169   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2022    2.0117   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
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 30 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
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 37 45  1  0
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 46 47  2  0
 46  2  1  0
 18 10  1  0
 44 39  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  6 52  1  6
  7 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 21 63  1  0
 25 64  1  1
 26 65  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
 37 80  1  1
 38 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[15-Benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₃H₄₀N₂O₁₂

Average Mass

656.6850 Da

Monoisotopic Mass

656.25812 Da

IUPAC Name

N-[(3S,6S,7S,10S,14S,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide

Traditional Name

N-[(3S,6S,7S,10S,14S,15S)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C(C)(C)C(O)C(CC2=CC=CC=C2)OC(=O)C(C)OC(=O)C(NC(=O)C2=C(O)C(NC=O)=CC=C2)C(C)OC1=O

InChI Identifier

InChI=1S/C33H40N2O12/c1-17(2)26-31(42)44-18(3)24(35-28(39)21-13-10-14-22(25(21)37)34-16-36)30(41)45-19(4)29(40)46-23(15-20-11-8-7-9-12-20)27(38)33(5,6)32(43)47-26/h7-14,16-19,23-24,26-27,37-38H,15H2,1-6H3,(H,34,36)(H,35,39)

InChI Key

KHAIDUWWKKROCZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	11827027
Streptomyces sp. SNA15896	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Tetracarboxylic acid or derivatives
Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
Salicylic acid or derivatives
Salicylamide
Alpha-amino acid or derivatives
Anilide
Benzoic acid or derivatives
Benzamide
Benzoyl
N-arylamide
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	4.34	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	203.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.76 m³·mol⁻¹	ChemAxon
Polarizability	67.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000141

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8207847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi K, Tsuda E, Kurosawa K: SW-163A and B, novel immunosuppressants produced by Streptomyces sp. J Antibiot (Tokyo). 2001 Nov;54(11):867-73. doi: 10.7164/antibiotics.54.867. [PubMed:11827027 ]

Showing NP-Card for SW-163B (NP0003985)

MOL for NP0003985 (SW-163B)

3D MOL for NP0003985 (SW-163B)

3D SDF for NP0003985 (SW-163B)

3D-SDF for NP0003985 (SW-163B)

PDB for NP0003985 (SW-163B)

3D PDB for NP0003985 (SW-163B)

SMILES for NP0003985 (SW-163B)

INCHI for NP0003985 (SW-163B)

Structure for NP0003985 (SW-163B)

3D Structure for NP0003985 (SW-163B)