(1R,2Z,3R,4aS,4bR,8aS,10aS)-2-(2-hydroxyethylidene)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-ol
PubChem CID: 49780445
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2Z,3R,4aS,4bR,8aS,10aS)-2-(2-hydroxyethylidene)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFMUTCQENVXLBA-HPHNHNPLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.019 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.06 |
| Compound Name | (1R,2Z,3R,4aS,4bR,8aS,10aS)-2-(2-hydroxyethylidene)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4525380000000006 |
| Inchi | InChI=1S/C20H34O2/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17(22)15(13)8-11-21/h8,13-14,16-18,21-22H,5-7,9-12H2,1-4H3/b15-8-/t13-,14+,16+,17-,18+,20-/m1/s1 |
| Smiles | C[C@@H]\1[C@@H]2CC[C@@H]3[C@@]([C@H]2C[C@H](/C1=C\CO)O)(CCCC3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients