Alphitolic Acid
Representations & DB's id
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| ChEBI: | CHEBI:67600 | |
|---|---|---|
| ChEMBL: | CHEMBL511805 | |
| PubChem: | 12305768 | |
| IUPAC: | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid | |
| Standard InChI: | InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 | |
| Standard InChI Key: | PFCVZKFJHRCLCC-PGOIBATFSA-N | |
| SMILES: | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O | |
Molecular propeties
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| AlogP: | 6.06 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 472.36 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.9 | |
| Number of carbons: | 30 | |