7WX
Summary
| Name: | methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate |
| Formula: | C26 H34 O8 |
| Formal charge: | 0 |
| Formula weight: | 474.543 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | methyl (5~{S},7~{S},8~{S},9~{S},10~{S},13~{R},14~{R},16~{S})-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1~{H}-cyclopenta[a]phenanthrene-14-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H34O8/c1-12-11-13-22(4)10-9-14(27)21(2,3)16(22)15(28)17(29)24(13,6)26(20(32)34-8)19(31)25(7,33)18(30)23(12,26)5/h11,13,16-17,29,33H,9-10H2,1-8H3/t13-,16+,17+,22-,23-,24+,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | FVEJPVCDDWKJQD-ZNSZEARDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(=C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C(=O)[C@@H](O)[C@]23C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[C]12C(=O)[C](C)(O)C(=O)[C]1(C)C(=C[CH]3[C]4(C)CCC(=O)C(C)(C)[CH]4C(=O)[CH](O)[C]23C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@]4([C@@]1(C(=O)[C@](C4=O)(C)O)C)C(=O)OC)C)O)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4(C1(C(=O)C(C4=O)(C)O)C)C(=O)OC)C)O)(C)C)C |
