2I4
Summary
| Name: | 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid |
| Synonyms: | Bevirimat |
| Formula: | C36 H56 O6 |
| Formal charge: | 0 |
| Formula weight: | 584.826 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-(3,3-dimethyl-4-oxidanyl-4-oxidanylidene-butanoyl)oxy-5~{a},5~{b},8,8,11~{a}-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C)(C)CC(=O)OC1CCC2(C)C3CCC4C5C(CCC5(CCC4(C)C3(C)CCC2C1(C)C)C(=O)O)C(=C)C |
| InChI | InChI | 1.03 | InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1 |
| InChIKey | InChI | 1.03 | YJEJKUQEXFSVCJ-WRFMNRASSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O |
