(1R)-1-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
PubChem CID: 101682563
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R)-1-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYTFZACHEUSLEA-ZWDFGCBGSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.437 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.538 |
| Compound Name | (1R)-1-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.246231 |
| Inchi | InChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4)15(18)8-12-20(5,23-19)16(22)13-21/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16+,18-,19+,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@](O3)(C)[C@@H](CO)O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Asarifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phoebe Cinnamomifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients