(1R)-1-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-methylidene-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-chloroethanol
PubChem CID: 162903311
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R)-1-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-methylidene-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-chloroethanol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C21H35ClO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GPNFAFGDZIONCK-CYSNJDBQSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -5.012 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.201 |
| Compound Name | (1R)-1-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-methylidene-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-chloroethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.233 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 355.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9831644 |
| Inchi | InChI=1S/C21H35ClO2/c1-14-7-10-19(4)15(18(14,2)3)8-11-20(5)16(19)9-12-21(6,24-20)17(23)13-22/h15-17,23H,1,7-13H2,2-6H3/t15-,16+,17+,19-,20+,21-/m1/s1 |
| Smiles | C[C@@]12CCC(=C)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