A1EIM
Summary
| Name: | methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS}-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate |
| Synonyms: | methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate |
| Formula: | C32 H43 N O4 |
| Formal charge: | 0 |
| Formula weight: | 505.688 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicene-4~{a}-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24+,29-,30+,31+,32-/m0/s1 |
| InChIKey | InChI | 1.06 | WPTTVJLTNAWYAO-IIHRHBSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2 |
| SMILES | CACTVS | 3.385 | COC(=O)[C]12CCC(C)(C)C[CH]1[CH]3C(=O)C=C4[C](C)(CC[CH]5C(C)(C)C(=O)C(=C[C]45C)C#N)[C]3(C)CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12CC[C@]3(CCC(C[C@H]3[C@@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C |
