Allopregnane-3beta,20beta-diol
PubChem CID: 6452480
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| Compound Synonyms | 516-53-0, ALLOPREGNANDIOL, Allopregnane-3beta,20beta-diol, Pregnandiol III, UNII-C14JZ3DU5E, C14JZ3DU5E, EINECS 208-223-7, (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, (20R)-5alpha-Pregnane-3beta,20-diol, ALLOPREGNANE-3.BETA.,20.BETA.-DIOL, ALLOPREGNANE-3.BETA.,20.BETA.-DIOL [MI], PREGNANE-3,20-DIOL, (3.BETA.,5.ALPHA.,20R)-, 5alpha-Pregnane-3beta,20beta-diol, (3S,5S,8R,9S,10S,13S,14S,17S)-17-((1R)-1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol, SCHEMBL643073, DTXSID801020841, FA65734, NS00080192, PREGNANE-3,20-DIOL, (3BETA,5ALPHA,20R)-, Q27275040, 208-223-7 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 | 5.2 |
| Molecular Formula | C21H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWYQTGBBEZQBGO-XFHAOOBSSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.655 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.435 |
| Compound Name | Allopregnane-3beta,20beta-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0246054 |
| Inchi | InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients