(2R,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-methylidene-4,5,6,7,8a,9-hexahydro-3H-phenanthren-4a-ol
PubChem CID: 163049669
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-methylidene-4,5,6,7,8a,9-hexahydro-3H-phenanthren-4a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUVZMOXTCRFGEP-ZIBCJSCZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.479 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.941 |
| Compound Name | (2R,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-methylidene-4,5,6,7,8a,9-hexahydro-3H-phenanthren-4a-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 300.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9445132 |
| Inchi | InChI=1S/C21H32O/c1-7-19(5)11-12-21(22)16(14-19)15(2)13-17-18(3,4)9-8-10-20(17,21)6/h7,14,17,22H,1-2,8-13H2,3-6H3/t17-,19-,20-,21+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2(C(=C1)C(=C)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 Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients