NP-MRD: Showing NP-Card for bastadin-22 (NP0039024)

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Record Information

Version

1.0

Created at

2021-06-20 21:34:09 UTC

Updated at

2021-06-30 00:12:07 UTC

NP-MRD ID

NP0039024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bastadin-22

Provided By

JEOL Database JEOL Logo

Description

bastadin-22 is found in Dendrilla cactos. It was first documented in 2006 (Reddy, A. V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123343D          

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M  END

     RDKit          3D

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 28 29  2  0
 45 46  2  0
 28 26  1  0
  3  2  1  0
 26 27  2  0
 46 47  1  0
 26 25  1  0
  5  4  2  0
 34 35  1  0
 38 40  1  0
 25 24  1  0
 47 41  2  0
  6  7  2  0
 20 21  2  0
 41 42  1  0
 21 15  1  0
  2 50  1  0
 15 16  2  0
 42 44  2  0
 16 18  1  0
 44 45  1  0
 18 19  2  0
 19 20  1  0
  7  8  1  0
 15 14  1  0
 42 43  1  0
 29 30  1  0
  6  5  1  0
  8  9  1  0
 51 52  1  0
 16 17  1  0
  8 10  2  0
 21 22  1  0
 41 40  1  0
 19 23  1  0
 50 49  1  0
 23 24  1  0
  5 55  1  0
  4 54  1  0
  3 53  1  0
 49 74  1  0
 49 75  1  0
  7 56  1  0
 13 58  1  0
 11 57  1  0
 46 73  1  0
 44 72  1  0
 52 76  1  0
 37 70  1  0
 33 69  1  0
 39 71  1  0
 31 67  1  0
 31 68  1  0
 25 65  1  0
 20 60  1  0
 18 59  1  0
 30 66  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
M  END


  Mrv1652306202123343D          

 76 80  0  0  0  0            999 V2000
    0.6146   -0.3022    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.3599    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.8109    1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -3.0080    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -3.3755    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -2.6043    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -2.5571    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -1.8307    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -1.8110    1.7132 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1878   -1.1280   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.3946   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -1.1557   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.9431   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -0.3958   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2671   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.4147   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    2.1599   -0.2123 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.0872   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.6399   -2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.5004   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394   -0.1709   -3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.6795   -4.2789 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    2.3951   -2.8506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2484    2.1877   -1.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6540    0.8035   -1.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.1278   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.0447   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.8599   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    1.4283   -4.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.0704   -5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.8365   -3.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4036    1.8440   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    3.1398   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    4.0676   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    5.7998   -1.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    3.7122   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    4.6192    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    2.4328    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.4979   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.1647    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    1.3005    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.0257    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -0.6548    2.3520 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -0.9354    2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.5218    2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.8261    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7330    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    3.5357    2.0470 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.5238    3.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1089   -2.1677    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.3099    1.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -3.9368    2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.1466    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -3.6999    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -4.3450    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -3.0835    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386    0.0246   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -2.0435   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    2.9809   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.1449   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    2.1253   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    3.4654   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    2.5149   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    2.7947   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.2557   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.3928   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0073   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1706   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    3.4217   -3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    4.1756    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    0.4889   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -1.9775    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.1644    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.0275    3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.2841    3.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -4.7075    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0  0  0  0
 10 12  1  0  0  0  0
  4  3  1  0  0  0  0
 37 36  1  0  0  0  0
 12 13  2  0  0  0  0
 36 34  2  0  0  0  0
 13  6  1  0  0  0  0
 34 33  1  0  0  0  0
 12 14  1  0  0  0  0
 33 32  2  0  0  0  0
 50 51  2  0  0  0  0
 32 39  1  0  0  0  0
 10 11  1  0  0  0  0
 39 38  2  0  0  0  0
 38 36  1  0  0  0  0
 32 31  1  0  0  0  0
 49 45  1  0  0  0  0
 31 28  1  0  0  0  0
  2  1  2  0  0  0  0
 28 29  2  0  0  0  0
 45 46  2  0  0  0  0
 28 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26 27  2  0  0  0  0
 46 47  1  0  0  0  0
 26 25  1  0  0  0  0
  5  4  2  0  0  0  0
 34 35  1  0  0  0  0
 38 40  1  0  0  0  0
 25 24  1  0  0  0  0
 47 41  2  0  0  0  0
  6  7  2  0  0  0  0
 20 21  2  0  0  0  0
 41 42  1  0  0  0  0
 21 15  1  0  0  0  0
  2 50  1  0  0  0  0
 15 16  2  0  0  0  0
 42 44  2  0  0  0  0
 16 18  1  0  0  0  0
 44 45  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
 15 14  1  0  0  0  0
 42 43  1  0  0  0  0
 29 30  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 51 52  1  0  0  0  0
 16 17  1  0  0  0  0
  8 10  2  0  0  0  0
 21 22  1  0  0  0  0
 41 40  1  0  0  0  0
 19 23  1  0  0  0  0
 50 49  1  0  0  0  0
 23 24  1  0  0  0  0
  5 55  1  0  0  0  0
  4 54  1  0  0  0  0
  3 53  1  0  0  0  0
 49 74  1  0  0  0  0
 49 75  1  0  0  0  0
  7 56  1  0  0  0  0
 13 58  1  0  0  0  0
 11 57  1  0  0  0  0
 46 73  1  0  0  0  0
 44 72  1  0  0  0  0
 52 76  1  0  0  0  0
 37 70  1  0  0  0  0
 33 69  1  0  0  0  0
 39 71  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 25 65  1  0  0  0  0
 20 60  1  0  0  0  0
 18 59  1  0  0  0  0
 30 66  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C1\C(=O)N([H])\C([H])=C([H])/C2=C([H])C(Br)=C(O[H])C(OC3=C(Br)C([H])=C(C([H])=C3Br)C([H])([H])C([H])([H])N([H])C(=O)\C(=N\O[H])C([H])([H])C3=C([H])C(Br)=C(O[H])C(OC4=C(Br)C([H])=C(C([H])=C4Br)C1([H])[H])=C3[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H24Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h2,4-10,13-14,45-46,49-50H,1,3,11-12H2,(H,41,48)(H,42,47)/b4-2-,43-25+,44-26+

> <INCHI_KEY>
LSJREQSQASJLRI-ZTYTYBMISA-N

> <FORMULA>
C34H24Br6N4O8

> <MOLECULAR_WEIGHT>
1096.01

> <EXACT_MASS>
1089.669442

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
83.12424751739215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,12E,25E)-5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
9.83326955433333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.891028747074579

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.251029854262637

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1310026900659906

> <JCHEM_POLAR_SURFACE_AREA>
182.29999999999998

> <JCHEM_REFRACTIVITY>
215.3969

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,12E,25E)-5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    0.6146   -0.3022    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.3599    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.8109    1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -3.0080    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -3.3755    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -2.6043    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -2.5571    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -1.8307    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -1.8110    1.7132 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1878   -1.1280   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.3946   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -1.1557   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.9431   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -0.3958   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2671   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.4147   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    2.1599   -0.2123 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.0872   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.6399   -2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.5004   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394   -0.1709   -3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.6795   -4.2789 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    2.3951   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    2.1877   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    0.8035   -1.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.1278   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.0447   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.8599   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    1.4283   -4.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.0704   -5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.8365   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.8440   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    3.1398   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    4.0676   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    5.7998   -1.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    3.7122   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    4.6192    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    2.4328    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.4979   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.1647    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    1.3005    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.0257    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -0.6548    2.3520 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -0.9354    2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.5218    2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.8261    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7330    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    3.5357    2.0470 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.5238    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -2.1677    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.3099    1.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -3.9368    2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.1466    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -3.6999    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -4.3450    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -3.0835    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386    0.0246   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -2.0435   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    2.9809   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.1449   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    2.1253   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    3.4654   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    2.5149   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    2.7947   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.2557   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.3928   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0073   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1706   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    3.4217   -3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    4.1756    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    0.4889   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -1.9775    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.1644    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.0275    3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.2841    3.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -4.7075    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0
 10 12  1  0
  4  3  1  0
 37 36  1  0
 12 13  2  0
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 24 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       0.615  -0.302   0.683  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.934  -1.360   1.216  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.231  -1.811   1.189  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.742  -3.008   1.618  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.025  -3.376   1.463  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.101  -2.604   0.820  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.362  -2.557   1.429  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.405  -1.831   0.844  0.00  0.00           C+0
HETATM    9 Br   UNK     0       9.090  -1.811   1.713  0.00  0.00          Br+0
HETATM   10  C   UNK     0       7.188  -1.128  -0.341  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.198  -0.395  -0.905  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.928  -1.156  -0.947  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.911  -1.943  -0.401  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.761  -0.396  -2.089  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.556   0.267  -2.218  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.257   1.415  -1.468  0.00  0.00           C+0
HETATM   17 Br   UNK     0       5.471   2.160  -0.212  0.00  0.00          Br+0
HETATM   18  C   UNK     0       3.043   2.087  -1.655  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.119   1.640  -2.607  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.425   0.500  -3.365  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.639  -0.171  -3.183  0.00  0.00           C+0
HETATM   22 Br   UNK     0       3.997  -1.680  -4.279  0.00  0.00          Br+0
HETATM   23  C   UNK     0       0.831   2.395  -2.851  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.248   2.188  -1.781  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.654   0.804  -1.622  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.655   0.128  -2.271  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.915  -1.045  -2.029  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.510   0.860  -3.291  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.920   1.428  -4.305  0.00  0.00           N+0
HETATM   30  O   UNK     0      -2.837   2.070  -5.144  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.998   0.837  -3.017  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.404   1.844  -1.968  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.793   3.140  -2.334  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.170   4.068  -1.359  0.00  0.00           C+0
HETATM   35 Br   UNK     0      -5.701   5.800  -1.918  0.00  0.00          Br+0
HETATM   36  C   UNK     0      -5.145   3.712  -0.010  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.512   4.619   0.950  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.724   2.433   0.370  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.371   1.498  -0.610  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.708   2.165   1.729  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.728   1.301   2.167  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.061  -0.026   2.471  0.00  0.00           C+0
HETATM   43 Br   UNK     0      -5.848  -0.655   2.352  0.00  0.00          Br+0
HETATM   44  C   UNK     0      -3.065  -0.935   2.839  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.731  -0.522   2.944  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.417   0.826   2.718  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.408   1.733   2.333  0.00  0.00           C+0
HETATM   48 Br   UNK     0      -1.885   3.536   2.047  0.00  0.00          Br+0
HETATM   49  C   UNK     0      -0.636  -1.524   3.229  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.109  -2.168   1.964  0.00  0.00           C+0
HETATM   51  N   UNK     0      -0.475  -3.310   1.457  0.00  0.00           N+0
HETATM   52  O   UNK     0      -1.448  -3.937   2.242  0.00  0.00           O+0
HETATM   53  H   UNK     0       2.858  -1.147   0.752  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.054  -3.700   2.099  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.330  -4.345   1.855  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.534  -3.083   2.365  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.839   0.025  -1.708  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.965  -2.043  -0.925  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.822   2.981  -1.073  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.716   0.145  -4.111  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.448   2.125  -3.840  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.067   3.465  -2.913  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.123   2.515  -0.803  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.128   2.795  -2.016  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.164   0.256  -0.914  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.271   2.393  -5.872  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.568   1.007  -3.937  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.286  -0.171  -2.691  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.809   3.422  -3.386  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.416   4.176   1.813  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.074   0.489  -0.334  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.323  -1.978   3.022  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.386   1.164   2.808  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.198  -1.028   3.741  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.997  -2.284   3.930  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.695  -4.707   1.694  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    4    2   53                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6   13    7    5                                                  
CONECT    7    6    8   56                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   12   11    8                                                  
CONECT   11   10   57                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12    6   58                                                  
CONECT   14   12   15                                                       
CONECT   15   21   16   14                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   59                                                  
CONECT   19   18   20   23                                                  
CONECT   20   21   19   60                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   61   62                                             
CONECT   24   25   23   63   64                                             
CONECT   25   26   24   65                                                  
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   31   29   26                                                  
CONECT   29   28   30                                                       
CONECT   30   29   66                                                       
CONECT   31   32   28   67   68                                             
CONECT   32   33   39   31                                                  
CONECT   33   34   32   69                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37   34   38                                                  
CONECT   37   36   70                                                       
CONECT   38   39   36   40                                                  
CONECT   39   32   38   71                                                  
CONECT   40   38   41                                                       
CONECT   41   47   42   40                                                  
CONECT   42   41   44   43                                                  
CONECT   43   42                                                            
CONECT   44   42   45   72                                                  
CONECT   45   49   46   44                                                  
CONECT   46   45   47   73                                                  
CONECT   47   48   46   41                                                  
CONECT   48   47                                                            
CONECT   49   45   50   74   75                                             
CONECT   50   51    2   49                                                  
CONECT   51   50   52                                                       
CONECT   52   51   76                                                       
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   33                                                            
CONECT   70   37                                                            
CONECT   71   39                                                            
CONECT   72   44                                                            
CONECT   73   46                                                            
CONECT   74   49                                                            
CONECT   75   49                                                            
CONECT   76   52                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    0.6146   -0.3022    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.3599    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.8109    1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -3.0080    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -3.3755    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -2.6043    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -2.5571    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -1.8307    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -1.8110    1.7132 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1878   -1.1280   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.3946   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -1.1557   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.9431   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -0.3958   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2671   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.4147   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    2.1599   -0.2123 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.0872   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.6399   -2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.5004   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394   -0.1709   -3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.6795   -4.2789 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    2.3951   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    2.1877   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    0.8035   -1.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.1278   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.0447   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.8599   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    1.4283   -4.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.0704   -5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.8365   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.8440   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    3.1398   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    4.0676   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    5.7998   -1.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    3.7122   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    4.6192    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    2.4328    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.4979   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.1647    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    1.3005    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.0257    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -0.6548    2.3520 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -0.9354    2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.5218    2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.8261    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7330    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    3.5357    2.0470 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.5238    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -2.1677    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.3099    1.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -3.9368    2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.1466    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -3.6999    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -4.3450    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -3.0835    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386    0.0246   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -2.0435   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    2.9809   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.1449   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    2.1253   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    3.4654   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    2.5149   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    2.7947   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.2557   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.3928   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0073   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1706   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    3.4217   -3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    4.1756    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    0.4889   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -1.9775    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.1644    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.0275    3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.2841    3.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -4.7075    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0
 10 12  1  0
  4  3  1  0
 37 36  1  0
 12 13  2  0
 36 34  2  0
 13  6  1  0
 34 33  1  0
 12 14  1  0
 33 32  2  0
 50 51  2  0
 32 39  1  0
 10 11  1  0
 39 38  2  0
 38 36  1  0
 32 31  1  0
 49 45  1  0
 31 28  1  0
  2  1  2  0
 28 29  2  0
 45 46  2  0
 28 26  1  0
  3  2  1  0
 26 27  2  0
 46 47  1  0
 26 25  1  0
  5  4  2  0
 34 35  1  0
 38 40  1  0
 25 24  1  0
 47 41  2  0
  6  7  2  0
 20 21  2  0
 41 42  1  0
 21 15  1  0
  2 50  1  0
 15 16  2  0
 42 44  2  0
 16 18  1  0
 44 45  1  0
 18 19  2  0
 19 20  1  0
  7  8  1  0
 15 14  1  0
 42 43  1  0
 29 30  1  0
  6  5  1  0
  8  9  1  0
 51 52  1  0
 16 17  1  0
  8 10  2  0
 21 22  1  0
 41 40  1  0
 19 23  1  0
 50 49  1  0
 23 24  1  0
  5 55  1  0
  4 54  1  0
  3 53  1  0
 49 74  1  0
 49 75  1  0
  7 56  1  0
 13 58  1  0
 11 57  1  0
 46 73  1  0
 44 72  1  0
 52 76  1  0
 37 70  1  0
 33 69  1  0
 39 71  1  0
 31 67  1  0
 31 68  1  0
 25 65  1  0
 20 60  1  0
 18 59  1  0
 30 66  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄Br₆N₄O₈

Average Mass

1096.0100 Da

Monoisotopic Mass

1089.66944 Da

IUPAC Name

(8Z,12E,25E)-5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O\N=C1\C(=O)N([H])\C([H])=C([H])/C2=C([H])C(Br)=C(O[H])C(OC3=C(Br)C([H])=C(C([H])=C3Br)C([H])([H])C([H])([H])N([H])C(=O)\C(=N\O[H])C([H])([H])C3=C([H])C(Br)=C(O[H])C(OC4=C(Br)C([H])=C(C([H])=C4Br)C1([H])[H])=C3[H])=C2[H]

InChI Identifier

InChI=1S/C34H24Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h2,4-10,13-14,45-46,49-50H,1,3,11-12H2,(H,41,48)(H,42,47)/b4-2-,43-25+,44-26+

InChI Key

LSJREQSQASJLRI-ZTYTYBMISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrilla cactos	JEOL database	Reddy, A. V., et al, Bioorg. Med. Chem. 14, 4452 (2006)

Chemical Taxonomy

Classification

Not classified

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	6.83	ALOGPS
logP	9.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	5.25	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	215.4 m³·mol⁻¹	ChemAxon
Polarizability	83.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Reddy, A. V., et al. (2006). Reddy, A. V., et al, Bioorg. Med. Chem. 14, 4452 (2006). Bioorg. Med. Chem..

Showing NP-Card for bastadin-22 (NP0039024)

MOL for NP0039024 ( bastadin-22)

3D MOL for NP0039024 ( bastadin-22)

3D SDF for NP0039024 ( bastadin-22)

3D-SDF for NP0039024 ( bastadin-22)

PDB for NP0039024 ( bastadin-22)

3D PDB for NP0039024 ( bastadin-22)

SMILES for NP0039024 ( bastadin-22)

INCHI for NP0039024 ( bastadin-22)

Structure for NP0039024 ( bastadin-22)

3D Structure for NP0039024 ( bastadin-22)