5alpha-Ergostane-3beta,5,6beta,7beta-tetrol
PubChem CID: 133494
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| Compound Synonyms | 80525-48-0, 5alpha-Ergostane-3beta,5,6beta,7beta-tetrol, (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol, 5 Alpha-ergostane-3 beta,5,6 beta,7 beta-tetrol, 5-EG-TO, ergostane-3,5,6,7-tetrol, SCHEMBL16225661, DTXSID001001300, Ergostane-3,5,6,7-tetrol, (3beta,5alpha,6beta,7beta)- |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMPORRMUVWJINB-AQESZVELSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.426 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.408 |
| Compound Name | 5alpha-Ergostane-3beta,5,6beta,7beta-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.235564800000001 |
| Inchi | InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Picea Glehnii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients