(23r,24s)-5alpha-Cholestane-3beta,6beta,12alpha,16beta,23,24-hexol
PubChem CID: 129844444
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| Compound Synonyms | (23r,24s)-5alpha-cholestane-3beta,6beta,12alpha,16beta,23,24-hexol |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,5S,6R,8R,9S,10R,12S,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,12,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C27H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKJJYCOICQXRMM-SPVHIEPLSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.275 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.507 |
| Compound Name | (23r,24s)-5alpha-Cholestane-3beta,6beta,12alpha,16beta,23,24-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.198685000000001 |
| Inchi | InChI=1S/C27H48O6/c1-13(2)25(33)22(31)8-14(3)24-21(30)11-18-16-10-20(29)19-9-15(28)6-7-26(19,4)17(16)12-23(32)27(18,24)5/h13-25,28-33H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)C)O)O)[C@H]1[C@H](C[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients