NE4
Summary
| Name: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid |
| Synonyms: | ent-kaurenoic 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 | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C324C(C1(CCCC(C(O)=O)(C1CC2)C)C)CCC(C3)/C(=C)C4 |
| InChI | InChI | 1.03 | InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | NIKHGUQULKYIGE-OTCXFQBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(O)=O |
| SMILES | CACTVS | 3.385 | C[C]12CCC[C](C)([CH]1CC[C]34C[CH](CC[CH]23)C(=C)C4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O |
