6Q5
Summary
| Name: | Ursolic acid |
| Synonyms: | (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid |
| Formula: | C30 H48 O3 |
| Formal charge: | 0 |
| Formula weight: | 456.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid |
| OpenEye OEToolkits | 2.0.4 | (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 |
| InChIKey | InChI | 1.03 | WCGUUGGRBIKTOS-GPOJBZKASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O |
