A9H
Summary
| Name: | Abietic acid |
| Formula: | C20 H30 O2 |
| Formal charge: | 0 |
| Formula weight: | 302.451 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5beta)-abieta-7,13-dien-18-oic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | RSWGJHLUYNHPMX-ONCXSQPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1 |
| SMILES | CACTVS | 3.385 | CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C |
