(23r,24s)-3beta,11alpha,16beta,23,24-Pentahydroxy-5alpha-cholestan-6-one
PubChem CID: 129844443
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| Compound Synonyms | (23r,24s)-3beta,11alpha,16beta,23,24-pentahydroxy-5alpha-cholestan-6-one |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,5S,8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C27H46O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYBNFYWETRVGHU-TVVUIGPGSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.585 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.264 |
| Compound Name | (23r,24s)-3beta,11alpha,16beta,23,24-Pentahydroxy-5alpha-cholestan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.009785800000001 |
| Inchi | InChI=1S/C27H46O6/c1-13(2)25(33)21(31)8-14(3)23-20(30)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)22(32)12-27(17,23)5/h13-18,20-25,28,30-33H,6-12H2,1-5H3/t14-,15+,16+,17+,18-,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[C@H]([C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)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