Mulinolic acid
PubChem CID: 10018937
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| Compound Synonyms | mulinolic acid, CHEMBL481462, DTXSID601100873, 13a-hydroxymulin-11-en-20-oic acid, 13-Hydroxy-mulin-11-en-20-oic acid, 182353-88-4, hydroxy-isopropyl-dimethyl-[?]carboxylic acid, (3R,3aS,5aS,8R,10aS,10bS)-2,3,4,5,5a,6,7,8,10a,10b-Decahydro-8-hydroxy-5a,8-dimethyl-3-(1-methylethyl)cyclohept[e]indene-3a(1H)-carboxylic acid, (3R,3aS,5aS,8R,10aS,10bS)-8-hydroxy-3-isopropyl-5a,8-dimethyl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid, (3R,3aS,5aS,8R,10aS,10bS)-8-Hydroxy-5a,8-dimethyl-3-(propan-2-yl)-2,3,4,5,5a,6,7,8,10a,10b-decahydrocyclohepta[e]indene-3a(1H)-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aS,5aS,8R,10aS,10bS)-8-hydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRZJASNGRXSNCR-MXFTUIMMSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Mulinolic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4354326 |
| Inchi | InChI=1S/C20H32O3/c1-13(2)14-5-6-16-15-7-8-19(4,23)11-9-18(15,3)10-12-20(14,16)17(21)22/h7-8,13-16,23H,5-6,9-12H2,1-4H3,(H,21,22)/t14-,15+,16+,18-,19+,20+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@H]2C=C[C@](CC3)(C)O)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azorella Compacta (Plant) Rel Props:Source_db:cmaup_ingredients