(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID: 637826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H33ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUVFQBDFNUJWIH-RUOLKGTKSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.837 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.47 |
| Compound Name | (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.212 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.212 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 356.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.088190800000001 |
| Inchi | InChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1CC[C@]3([C@H]2CC[C@](O3)(C)[C@@H](CCl)O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients