24E-ethylidene-26,27-dimethylcholest-5-en-3beta-ol
PubChem CID: 52931384
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| Compound Synonyms | 28-methylxestosterol, 24E-ethylidene-26,27-dimethylcholest-5-en-3beta-ol, LMST01040159 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5E)-6-ethyl-5-ethylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNRQRRXRRQIRHQ-IOLMJGDPSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -7.067 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.986 |
| Compound Name | 24E-ethylidene-26,27-dimethylcholest-5-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.372887200000001 |
| Inchi | InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9+/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1 |
| Smiles | CCC(CC)/C(=C/C)/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients