Stigmastan-3beta-ol
PubChem CID: 15559396
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| Compound Synonyms | 19466-47-8, Stigmastan-3beta-ol, Stigmastan-3, A-ol, Stigmastan-3-ol, (3beta)-, Stigmastan-3-ol, Stigmastan-3.beta.-ol, (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-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, (3beta)-Stigmastan-3-ol, beta-Sitostanol, DTXSID8051835, Stigmastane-3-beta-ol, Fucostanol, Sigmastanol, b-Sitostanol, stigmastan-3b-ol, (3S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-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, 4a-Methylcampestanol, Dihydro-b-sitosterol, 24a-Ethylcholestanol, 5a-Stigmastan-3b-ol, beta-dihydro-Sitosterol, (3b)-Stigmastan-3-ol, 24-alpha-Ethylcholestanol, 5,6-Dihydro-b-sitosterol, DTXCID3030391, SCHEMBL14487424, LGJMUZUPVCAVPU-KZXGMYDKSA-N, 4a-Methyl-5a,14a-lumistan-3b-ol, 1ST164263, HY-144513, CS-0609903, NS00083169, Q56861997, 4C787DE6-C571-4267-BE9D-BD4DAEA64F95, (3S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-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 | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-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-KZXGMYDKSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.051 |
| Rotatable Bond Count | 6.0 |
| Logd | 7.221 |
| Compound Name | Stigmastan-3beta-ol |
| 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-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(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 - 2. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients