Stigmastane-3beta,5alpha,6beta-triol
PubChem CID: 3036251
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| Compound Synonyms | 20835-91-0, Stigmastane-3,5,6-triol, sitostanetriol, Stigmastane-3beta,5alpha,6beta-triol, 83PAZ7H88D, (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol, CHEBI:67593, (3beta,5alpha,6beta)-stigmastane-3,5,6-triol, Stigmastane-3,5,6-triol, (3beta,5alpha,6beta)-, (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol, 5-alpha-Stigmastane-3beta-5,6beta-triol-3-monobenzoate, UNII-83PAZ7H88D, Stigmastane-3,5,6-triol #, 5alpha,6beta-dihydroxysitosterol, CHEMBL1278178, DTXSID10943075, VGSSUFQMXBFFTM-METNKUIYSA-N, HY-N1202, AKOS027250674, FS-9545, FS42631, Sitostane-3,5,6-triol, Sitostanetriol, DA-48683, CS-0016585, (24R)-Ethylcholestan-3beta,5alpha,6beta-triol, 5.alpha.-Stigmastane-3.beta.,5,6.beta.-triol, Q27136062, (24R)-24-Ethyl-5alpha-cholestane-3beta,5,6beta-triol, 5 alpha-stigmastane-3 beta,5,6 beta-triol 3-monobenzoate, (3S,5S,6R,8R,9R,10S,13S,14S,17R)-17-((2R,5S)-5-ETHYL-6-METHYL-HEPTAN-2-YL)-10,13-DIMETHYL-1,2,3,4,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA(A)PHENANTHRENE-3,5,6-TRIOL |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C29H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGSSUFQMXBFFTM-METNKUIYSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.502 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.098 |
| Compound Name | Stigmastane-3beta,5alpha,6beta-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 448.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.114938400000001 |
| Inchi | InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,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]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cheilanthes Mysurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lonchocarpus Urucu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Myristica Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all