97I
Summary
| Name: | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Formula: | C30 H52 O4 |
| Formal charge: | 0 |
| Formula weight: | 476.731 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6,12-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | SHCBCKBYTHZQGZ-DLHMIPLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C |
| SMILES | CACTVS | 3.385 | CC(C)=CCC[C](C)(O)[CH]1CC[C]2(C)[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4[CH](O)C[C]23C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C |
