9(11),12-Oleanadien-3-ol
PubChem CID: 13918528
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| Compound Synonyms | 9(11),12-Oleanadien-3-ol, 94530-87-7, (3S,4AR,6AS,6BR,8AR,12AR,14BS)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A-DODECAHYDROPICEN-3-OL, -Amyra-9(11),12-dien-3-ol, AKOS032962416, FS-9192, CS-0023307, (3)-Oleana-9(11),12-dien-3-ol, 3-Hydroxyolean-9(11),12-diene, 3-Hydroxyoleana-9(11),12-diene, Olean-9(11),12-dien-3-ol, Oleana-9(11),12-dien-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.9 |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNKOKHZCQSJJOQ-LAPMKBIWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.753 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.424 |
| Compound Name | 9(11),12-Oleanadien-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.061320600000002 |
| Inchi | InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21-,22-,24-,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients