(2S,4bS,8R)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-1-ol
PubChem CID: 5321536
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | HKKHUNILUIYTQR-SRDLTXKCSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | (2S,4bS,8R)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4bS,8R)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-1-ol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.084138 |
| Inchi | InChI=1S/C20H34O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h13-14,17-18,21-22H,5-12H2,1-4H3/t14-,17?,18?,19-,20+/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC2=C(C1O)CCC3[C@@]2(CCC[C@@]3(C)CO)C |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H34O2 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients