Basic information
- CAS
75039-74-6- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1C[C@H](O)C2(CO)[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
CUTLVOWAGHDRHK-XOOMPYCXSA-N- Molecular formula
- C28H48O3
- Average molar mass
- 432.7 g/mol
- Monoisotopic mass
- 432.36034539
Overview
inhibitor of sterol synthesis; structure given in first source
Names & identifiers
- Preferred name
- 14-Hydroxymethylcholest-6-ene-3,15-diol
- IUPAC
- (3S,5R,8R,9S,10S,13R,15S,17R)-14-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diol
- English name
- 14-hydroxymethylcholest-6-ene-3,15-diol
- Molecular formula
- C28H48O3
- Molecular weight
- 432.68
Names & synonyms
Hmcd 6-ene14-Hydroxymethylcholest-6-ene-3,15-diol75039-74-6Cholest-6-ene-3,15-diol, 14-(hydroxymethyl)-, (3beta,5alpha,15alpha)-RefChem:78652(3S,5R,8R,9S,10S,13R,15S,17R)-14-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diolDTXSID3099654314alpha-Hydroxymethyl-5alpha-cholest-6-ene-3beta,15alpha-diol14-(Hydroxymethyl)cholest-6-ene-3,15-diol(14xi)-14-(Hydroxymethyl)-5alpha-cholest-6-ene-3beta,15alpha-diol
Database identifiers
- CAS
75039-74-6- PubChem CID
- 194643
- DTXSID
DTXSID30996543
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 673
Physicochemical properties
- Boiling point
- 536.527 · 536.527±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.056 · 1.056±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.69 · 14.690±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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