9alpha-Hydroxyisopimara-8(14),15-dien-7-one
PubChem CID: 11347196
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| Compound Synonyms | 9alpha-hydroxyisopimara-8(14),15-dien-7-one, CHEMBL3781400, (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one, 135710-96-2 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXEQRZFQTQKNLN-FRYIKTPZSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.132 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.415 |
| Compound Name | 9alpha-Hydroxyisopimara-8(14),15-dien-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4653396 |
| Inchi | InChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients