1ST
Summary
| Name: | (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE |
| Synonyms: | 3-HYDROXYSTAUROSPORINE |
| Formula: | C28 H24 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 480.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S,6R,7R,9R)-12-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7cc(O)ccc67)CC(NC)C8OC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35 |
| SMILES | CACTVS | 3.341 | CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12C(C(CC(O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC |
| InChI | InChI | 1.03 | InChI=1S/C28H24N4O4/c1-28-26(35-3)17(29-2)11-20(36-28)31-18-9-8-13(33)10-15(18)22-23-16(12-30-27(23)34)21-14-6-4-5-7-19(14)32(28)25(21)24(22)31/h4-10,12,17,20,26,29,33H,11H2,1-3H3/t17-,20-,26-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | JTLFDPIJDGKVHW-FYTWVXJKSA-N |
