C1I
Summary
| Name: | CORTISTATIN A |
| Formula: | C30 H36 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 472.618 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3S,5R,17alpha)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC5C4=CC7=CCC3(C(c2cc1cnccc1cc2)CCC3C76OC4(CC(N(C)C)C5O)CC6)C |
| InChI | InChI | 1.03 | InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | KSGZCKSNTAJOJS-DZBMUNJRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C3[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1C[C]23CC[C]4(O2)[CH]5CC[CH](c6ccc7ccncc7c6)[C]5(C)CC=C4C=C3[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2c6ccc7ccncc7c6)O5)N(C)C)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CC=C3C=C4C(C(C(CC45CCC3(C1CCC2c6ccc7ccncc7c6)O5)N(C)C)O)O |
