Androstane-3,6,17-triol
PubChem CID: 170796
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| Compound Synonyms | 49644-04-4, Androstane-3,6,17-triol, 3beta,6alpha,17beta-Trihydroxy-5alpha-androstane, (3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol, 6alpha-Triol, 9PW83L45JI, 5alpha-Androstane-3beta,6alpha,17beta-triol, UNII-9PW83L45JI, CHEBI:85809, DTXSID20964317, (3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol, 17.BETA.-TRIHYDROXY-5.ALPHA.-ANDROSTANE, (3S,5S,6S,8R,9S,1R,13S,14S,17S)-1,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol, (3beta,5alpha,6alpha,17beta)-androstane-3,7,17-triol, 5-ALPHA-ANDROSTANE-3-BETA,7-ALPHA,16-BETA-TRIOL, 5.ALPHA.-ANDROSTANE-3.BETA.,6.ALPHA.,17.BETA.-TRIOL, 3.BETA.,6.ALPHA.,17.BETA.-TRIHYDROXY-5.ALPHA.-ANDROSTANE, 6 alpha-triol, Androstane-3,6,17-triol, (3beta,5alpha,6alpha,17beta)-, DTXCID101392019, CS-M2744, ZBA64404, AKOS030589946, CS-14774, 17BETA-TRIHYDROXY-5ALPHA-ANDROSTANE, C12743, 5 alpha-androstane-3 beta,6 alpha,17 beta-triol, 3 beta,6 alpha,17 beta-trihydroxy-5 alpha-androstane, Q27158740, (3alpha,5alpha,6beta,17beta)-isomer of androstane-3,6,17-triol, androstane-3,6,17-triol, (3 beta,5 alpha,6 alpha,17 beta)-, ANDROSTANE-3,6,17-TRIOL, (3.BETA.,5.ALPHA.,6.ALPHA.,17.BETA.)- |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFAZPSYXUKIJIK-JGRZZSDMSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.57 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.605 |
| Compound Name | Androstane-3,6,17-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5290643999999993 |
| Inchi | InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17-,18+,19-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Acidula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bridelia Moonii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Callitris Macleayana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Castanopsis Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Erlangea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Euclea Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Eupatorium Recurvans (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Gaillardia Tontalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Goupia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Helichrysum Zeyheri (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Herbertus Aduncus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ligusticum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Luvunga Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Michelia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Nephrolepis Biserrata (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Othonna Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Othonna Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Pityrodia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Psiadia Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Pteris Plumbea (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Salicornia Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Senecio Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Sicana Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Sorbus Coronata (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Spiraea Formosa (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Strychnos Panamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Suaeda Salsa (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Syringa Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Thalictrum Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Trichoscypha Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Uraria Picta (Plant) Rel Props:Source_db:cmaup_ingredients