CBW
Summary
| Name: | (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID |
| Formula: | C30 H46 O4 |
| Formal charge: | 0 |
| Formula weight: | 470.684 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3beta,5beta,14beta)-3-hydroxy-11-oxoolean-12-en-29-oic acid |
| OpenEye OEToolkits | 1.6.1 | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5 |
| SMILES_CANONICAL | CACTVS | 3.352 | 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(O)=O |
| SMILES | CACTVS | 3.352 | 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(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H46O4/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 | 1.03 | MPDGHEJMBKOTSU-YKLVYJNSSA-N |
