P9C
Summary
| Name: | 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid |
| Formula: | C30 H33 N O7 |
| Formal charge: | 0 |
| Formula weight: | 519.586 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)CC(c2ccccc2)C46C3C5OC(C)(C4)C(C5)C6)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[C@@H]4c6ccccc6 |
| SMILES | CACTVS | 3.341 | C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[CH]4c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C[C@@H]4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CC34CC1CC(C3C(C(=O)CC4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2 |
| InChI | InChI | 1.03 | InChI=1S/C30H33NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,17,19,21,26,32,35H,10-15H2,1-2H3,(H,31,34)(H,36,37)/t17-,19-,21+,26+,28-,29+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | WDRJLSQVOAFEDA-ZORPPZNDSA-N |
