4O7
Summary
| Name: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol |
| Synonyms: | staurosporine |
| Formula: | C28 H30 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 470.563 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3C7C(c4c5ccccc56)C(NC7)O)cccc8 |
| InChI | InChI | 1.03 | InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,16-17,20,23,26-27,29-30,33H,12-13H2,1-3H3/t16-,17-,20-,23-,26-,27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | FJJCTPAMIAOFJX-VWKRKTLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5[C@H]6CN[C@H](O)[C@H]6c7c8ccccc8n2c7c35 |
| SMILES | CACTVS | 3.385 | CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5[CH]6CN[CH](O)[CH]6c7c8ccccc8n2c7c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3-c6n2c7ccccc7c6[C@@H]8[C@H]5[C@H](NC8)O)NC)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC12C(C(CC(O1)n3c4ccccc4c5c3-c6n2c7ccccc7c6C8C5C(NC8)O)NC)OC |
