(1S,2S,4aR,4bS,7R,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a,9-triol
PubChem CID: 44424010
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| Compound Synonyms | CHEMBL226104 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4aR,4bS,7R,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a,9-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDRRSJQZCVZNOS-OJEWYNJRSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.921 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.141 |
| Compound Name | (1S,2S,4aR,4bS,7R,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3862124000000002 |
| Inchi | InChI=1S/C20H36O6/c1-17(16(25)9-21)6-4-12-18(2)7-5-14(23)19(3,11-22)13(18)8-15(24)20(12,26)10-17/h12-16,21-26H,4-11H2,1-3H3/t12-,13-,14-,15?,16?,17+,18-,19+,20?/m0/s1 |
| Smiles | C[C@]1(CC[C@H]2[C@@]3(CC[C@@H]([C@]([C@H]3CC(C2(C1)O)O)(C)CO)O)C)C(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all