(23S)-Ethylcholest-5-en-3-beta-ol
PubChem CID: 91750025
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| Compound Synonyms | WVNIISADYSWCOG-MSSDKOIGSA-N, (23S)-Ethylcholest-5-en-3-.beta.-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,10R,13R,17R)-17-[(2R,4S)-4-ethyl-6-methylheptan-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 | 1.0 |
| Xlogp | 9.5 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVNIISADYSWCOG-MSSDKOIGSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -7.121 |
| Rotatable Bond Count | 6.0 |
| Logd | 7.075 |
| Compound Name | (23S)-Ethylcholest-5-en-3-beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.012851600000001 |
| Inchi | InChI=1S/C29H50O/c1-7-21(16-19(2)3)17-20(4)25-10-11-26-24-9-8-22-18-23(30)12-14-28(22,5)27(24)13-15-29(25,26)6/h8,19-21,23-27,30H,7,9-18H2,1-6H3/t20-,21+,23+,24?,25-,26?,27?,28+,29-/m1/s1 |
| Smiles | CC[C@H](C[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CC(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients