AF7
Summary
| Name: | (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid |
| Formula: | C32 H48 O5 |
| Formal charge: | 0 |
| Formula weight: | 512.721 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid |
| OpenEye OEToolkits | 2.0.6 | (3~{R},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-3-acetyloxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-14-oxidanylidene-1,2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14~{a}-tetradecahydropicene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C45C(C3C(C=C2C1C(C)C(CCC1(C)CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | HMMGKOVEOFBCAU-BCDBGHSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(C)CC[C]3(C)C(=CC(=O)[CH]4[C]5(C)CC[CH](OC(C)=O)[C](C)([CH]5CC[C]34C)C(O)=O)[CH]2[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C |
