(25S)-5alpha-Cholestane-3beta,6alpha,7alpha,8,15alpha,16beta,26-heptaol
PubChem CID: 13845994
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| Compound Synonyms | (25S)-5alpha-Cholestane-3beta,6alpha,7alpha,8,15alpha,16beta,26-heptaol, 100101-16-4, Cholestane-3,6,7,8,15,16,26-heptol, (3beta,5alpha,6alpha,7alpha,15alpha,16beta,25S)- |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15,16-hexol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C27H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHACFTUFOBCYNP-CDNXHFHWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.22 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.149 |
| Compound Name | (25S)-5alpha-Cholestane-3beta,6alpha,7alpha,8,15alpha,16beta,26-heptaol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7593788000000012 |
| Inchi | InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients