VQA
Summary
| Name: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid |
| Formula: | C32 H40 O3 |
| Formal charge: | 0 |
| Formula weight: | 472.658 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid |
| OpenEye OEToolkits | 2.0.7 | 10-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]decanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c2ccccc2)C(O)CC3)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28-,29+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | YGTFMMNUBBGVSN-LBRLCBGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)O |
