AQR
Summary
| Name: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
| Formula: | C29 H38 O4 |
| Formal charge: | 0 |
| Formula weight: | 450.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=C2C(C(C)=C(C1=O)O)=CC=C3C4(C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | KQJSQWZMSAGSHN-JJWQIEBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=O)C=C2C1=CC=C3[C]2(C)CC[C]4(C)[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O |
