5alpha,8alpha-Epidioxysterol
PubChem CID: 10789345
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5alpha,8alpha-epidioxysterol, CHEBI:65853, 22R,23R,24R-5alpha,8alpha-epidioxy-22,23-methylene-24-methylcholest-6-en-3beta-ol, (3S,5S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-{(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl}ethyl]-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol, (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol, (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-((1R)-1-((1R,2R)-2-((2R)-3-methylbutan-2-yl)cyclopropyl)ethyl)-16,17-dioxapentacyclo(13.2.2.01,9.02,6.010,15)nonadec-18-en-13-ol, (3S,5S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-((1R)-1-((1R,2R)-2-((2R)-3-methylbutan-2-yl)cyclopropyl)ethyl)-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta(a)phenanthren-3-ol, CHEMBL480662, Q27134347 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYNMKNFAKCHMLL-PPXWZDJSSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -3.325 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.978 |
| Compound Name | 5alpha,8alpha-Epidioxysterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.881840800000001 |
| Inchi | InChI=1S/C29H46O3/c1-17(2)18(3)21-15-22(21)19(4)23-7-8-24-26(23,5)11-10-25-27(6)12-9-20(30)16-28(27)13-14-29(24,25)32-31-28/h13-14,17-25,30H,7-12,15-16H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)[C@H]6C[C@@H]6[C@H](C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients