A1L68
Summary
| Name: | (2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carbothioic S-acid |
| Formula: | C30 H46 O3 S |
| Formal charge: | 0 |
| Formula weight: | 486.749 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carbothioic S-acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H46O3S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28+,29+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | SOGZTSGQAUOWBG-ZEYMVYSOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(S)=O |
| SMILES | CACTVS | 3.385 | CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(S)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)S)C)C)C)C |
