2YD
Summary
| Name: | (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one |
| Synonyms: | Kendomycin |
| Formula: | C29 H44 O6 |
| Formal charge: | 0 |
| Formula weight: | 488.656 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=C2OC3(O)C(CC(CC(=CC(C)CCC4OC(C(=C1O)C2C3)C(C)C(O)C4C)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H44O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,14,16-19,21-22,24,28,30,32-33H,8-9,11-13H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,21+,22+,24-,28+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | YTIDBLWNOPLNOU-XOIIUOJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@H](C)[C@@]2(O)C[C@H]3C(=C(C)C(=O)C(=C3[C@@H]4O[C@H](CC[C@H](C)\C=C(/C)C1)[C@H](C)[C@H](O)[C@H]4C)O)O2 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C)[C]2(O)C[CH]3C(=C(C)C(=O)C(=C3[CH]4O[CH](CC[CH](C)C=C(C)C1)[CH](C)[CH](O)[CH]4C)O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C(=C4[C@@H]3C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)C)O)C)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC2C(C(C(C(O2)C3=C(C(=O)C(=C4C3CC(O4)(C(CC(CC(=C1)C)C)C)O)C)O)C)O)C |
