(4bS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
PubChem CID: 460178
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| Compound Synonyms | (+)-Totarol, (4bS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol, Spectrum_000738, SpecPlus_000209, Spectrum2_000271, Spectrum3_000063, Spectrum4_001344, Spectrum5_000247, BSPBio_001845, KBioGR_001867, KBioSS_001218, SPECTRUM100287, DivK1c_006305, SPBio_000142, SCHEMBL13423504, KBio1_001249, KBio2_001218, KBio2_003786, KBio2_006354, KBio3_001045, CCG-39830, AKOS032948330, SDCCGMLS-0066340.P001, NCGC00178960-01, SR-05000002546, SR-05000002546-1, BRD-A62129005-001-02-0, BRD-A62129005-001-03-8, 2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRVDANDJSTYELM-UUSAFJCLSA-N |
| Fcsp3 | 0.7 |
| Logs | -6.256 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.8 |
| Compound Name | (4bS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.988774371428571 |
| Inchi | InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17?,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients