NP-MRD: Showing NP-Card for (4s,10r,11r,15r,18s,20r)-10-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]pentatriaconta-1(35),2(22),5,24,26(30),31,33-heptaen-23-one (NP0146082)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-02 01:24:38 UTC

Updated at

2022-09-02 01:24:38 UTC

NP-MRD ID

NP0146082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,10r,11r,15r,18s,20r)-10-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]pentatriaconta-1(35),2(22),5,24,26(30),31,33-heptaen-23-one

Description

(4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]Pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on (4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]Pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203242D          

 53 61  0  0  1  0            999 V2000
   13.3046   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7485   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9983   -2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427   -1.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6929   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3867   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2746   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190   -2.0859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8884   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616   -2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -2.6151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0990   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -3.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -3.4401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0219   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -4.6729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2993   -5.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -5.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508   -3.8573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1625   -4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -2.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3537   -2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -4.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -3.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -3.3813    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  6  0  0  0
 19 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 47  2  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 39 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

112120  0  0  0  0  0  0  0  0999 V2000
   -8.4304    0.8532   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6716    1.8712   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0620    1.6900   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049    1.7173   -2.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8749    2.7453   -3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    2.0778   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.2265   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    1.4958   -0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9396    2.9256   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    0.6047    0.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3857    0.5183    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.4629    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -1.3830    1.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5394   -1.7318    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.2277    2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.5643    2.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5308   -0.3899    2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -0.1507    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.0037    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -2.1323    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -2.6457    1.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0944   -3.6438    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -4.6744    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2513   -5.6669    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -5.3331    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -4.4740   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -3.4740    0.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3610   -4.3493    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -2.7778    0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1114   -2.0932   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.8148   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -0.8028   -0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1873   -1.6070   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -0.7776   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -1.6164   -1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    0.3802   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.6076   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -0.1989   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.7491   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.6130    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    2.3657    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    3.2115    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.9924    2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    1.8836    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    1.6097    3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.0208    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.2397    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    3.6659    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    3.4790   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3956    4.7242   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156    2.2408   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    2.4565   -2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712    1.2721   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7737    1.2920    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9168   -0.0533   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746    0.5680    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219    2.8720   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7170    1.4732   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4941    2.6082   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1622    0.7957   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    0.7263   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    3.7563   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9190    2.6953   -3.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383    2.5572   -4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    3.0204   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    0.3030   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.5335   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    2.9539    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    3.5923   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    3.1211    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.0531    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    1.4682    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.1220    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.0654    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -0.9712    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -2.3639    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.4424    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -1.9671    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.6187   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -4.0019    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -3.0026    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -4.2241    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -5.9362    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -5.6842   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -6.2984    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -5.1539   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -4.0128   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -3.7512    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -5.2333    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -4.7356    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -3.5600    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.8691   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -2.7716   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.6116   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.0651   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -1.6049   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.4557   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.6906   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.0184   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    4.0825    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    3.6927    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.1788    4.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    3.3994   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    5.5402   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    4.6107   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    5.0151   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.6887   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    3.4561   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7137    2.3449   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.7925   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916    0.9830   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.3649   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 19 34  1  0
 34 35  2  0
 34 36  1  0
 36 47  2  0
 47 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 41 40  2  0
 40 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 51 39  1  0
 39 37  2  0
 37 38  1  0
 32 10  1  0
 37 36  1  0
 32 13  1  0
 46 47  1  0
 39 40  1  0
 29 14  1  0
 21 16  1  0
 27 21  1  0
 46 18  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  6
  5 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  6
  9 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  1
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  6
 15 77  1  0
 16 78  1  1
 20 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  6
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 28 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  6
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 33 96  1  0
 33 97  1  0
 33 98  1  0
 42100  1  0
 43101  1  0
 45102  1  0
 49103  1  1
 50104  1  0
 50105  1  0
 50106  1  0
 52107  1  0
 52108  1  0
 52109  1  0
 53110  1  0
 53111  1  0
 53112  1  0
 38 99  1  0
M  END


  Mrv1652309022203242D          

 53 61  0  0  1  0            999 V2000
   13.3046   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7485   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9983   -2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427   -1.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6929   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3867   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2746   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190   -2.0859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8884   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616   -2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -2.6151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0990   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -3.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -3.4401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0219   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -4.6729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2993   -5.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -5.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508   -3.8573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1625   -4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -2.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3537   -2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -4.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -3.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -3.3813    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  6  0  0  0
 19 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 47  2  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 39 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=C[C@@H]4OC5=C(N[C@@]44C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(=O)C1=C2C(C=CC(O)=C52)=C2OC(C)C(C)(C)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H59NO6/c1-22(2)23(3)10-11-24(4)29-13-14-30-28-20-33-46(21-26(48)16-19-45(46,9)31(28)17-18-44(29,30)8)47-38-40(51)36-34-27(12-15-32(49)35(34)42(38)53-33)41-37(39(36)50)43(6,7)25(5)52-41/h10-12,15,20,22-26,29-31,33,47-50H,13-14,16-19,21H2,1-9H3/b11-10+/t23-,24+,25?,26-,29+,30?,31?,33-,44+,45+,46-/m0/s1

> <INCHI_KEY>
NALFSKQMZPEEDM-PSTLTJRPSA-N

> <FORMULA>
C46H59NO6

> <MOLECULAR_WEIGHT>
721.979

> <EXACT_MASS>
721.434238624

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.19116783870899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(34),2(22),5,24(35),25,30,32-heptaen-23-one

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
8.55126452933333

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.949920769471786

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.906569745019483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8971118059823179

> <JCHEM_POLAR_SURFACE_AREA>
108.25

> <JCHEM_REFRACTIVITY>
211.78640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(34),2(22),5,24(35),25,30,32-heptaen-23-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      24.835  -1.471   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.797  -2.608   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.264  -4.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.293  -2.278   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.827  -0.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.255  -3.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.751  -3.086   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.713  -4.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.179  -5.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.209  -3.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.592  -2.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.059  -2.634   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.729  -4.138   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.390  -4.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.062  -4.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.723  -4.882   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.518  -3.846   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.903  -3.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.641  -5.464   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.205  -5.843   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.713  -6.421   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.374  -7.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.364  -8.723   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.025  -9.484   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.693  -9.501   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.031  -8.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.041  -7.200   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.370  -7.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.380  -6.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.709  -7.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.047  -6.456   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.058  -4.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.460  -5.552   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.199  -5.985   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.933  -7.502   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.014  -5.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.570  -5.535   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.310  -7.053   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.385  -4.551   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.645  -3.033   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.090  -2.499   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.350  -0.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.794  -0.447   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.979  -1.432   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.423  -0.898   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.719  -2.950   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.274  -3.483   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.282  -2.316   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.179  -3.392   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.338  -3.132   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.861  -4.772   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.432  -5.608   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.906  -6.312   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   14   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   13   10   33                                             
CONECT   33   32                                                            
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   47                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   51                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   18   47                                                  
CONECT   47   46   36   41                                                  
CONECT   48   40   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   39   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₉NO₆

Average Mass

721.9790 Da

Monoisotopic Mass

721.43424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=C[C@@H]4OC5=C(N[C@@]44C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(=O)C1=C2C(C=CC(O)=C52)=C2OC(C)C(C)(C)C2=C1O

InChI Identifier

InChI=1S/C46H59NO6/c1-22(2)23(3)10-11-24(4)29-13-14-30-28-20-33-46(21-26(48)16-19-45(46,9)31(28)17-18-44(29,30)8)47-38-40(51)36-34-27(12-15-32(49)35(34)42(38)53-33)41-37(39(36)50)43(6,7)25(5)52-41/h10-12,15,20,22-26,29-31,33,47-50H,13-14,16-19,21H2,1-9H3/b11-10+/t23-,24+,25?,26-,29+,30?,31?,33-,44+,45+,46-/m0/s1

InChI Key

NALFSKQMZPEEDM-PSTLTJRPSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
3-hydroxy-delta-7-steroid
Delta-7-steroid
Phenoxazine
Phenalen-1-one
Phenalen
Naphthofuran
1-naphthol
2-naphthol
Naphthalene
Coumaran
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous ester
Vinylogous acid
Cyclic alcohol
Ketone
Secondary alcohol
Secondary aliphatic amine
Enamine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.37	ALOGPS
logS	-6.3	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163066216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]