Stigmastan-3-ol, (3beta)-
PubChem CID: 6432213
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| Compound Synonyms | Stigmastan-3-ol, (3.beta.)-, 24.alpha.-Ethyl-5.alpha.-cholestan-3.beta.-ol, CHEBI:143739, LGJMUZUPVCAVPU-BYKIICAPSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 10.2 |
| Molecular Formula | C29H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGJMUZUPVCAVPU-BYKIICAPSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.078 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.436 |
| Compound Name | Stigmastan-3-ol, (3beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 416.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.269350800000001 |
| Inchi | InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CC[C@@H](C4)O)C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients