19-Hydroxycholest-5-en-3-yl acetate
Basic information
- CAS
750-59-4- Standard SMILES
CC(=O)OC1CCC2(CO)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1- InChIKey
ZUYKAEVLUWUNMD-UHFFFAOYSA-N- Molecular formula
- C29H48O3
- Average molar mass
- 444.7 g/mol
- Monoisotopic mass
- 444.36034539
Names & identifiers
- Preferred name
- 19-Hydroxycholest-5-en-3-yl acetate
- IUPAC
- [10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- 19-Hydroxycholesterol 3-acetate
- Molecular formula
- C29H48O3
- Molecular weight
- 444.69
Names & synonyms
19-Hydroxycholest-5-en-3-yl acetate[10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate19-Hydroxy Cholesteryl 3-Acetate3b-Acetoxycholest-5-en-19-olDTXSID20996496Cholest-5-ene-3.beta., 3-acetateNSC123342FH23950NSC-123342(3b)-Cholest-5-ene-3,19-diol 3-acetateCholest-5-ene-3, 3-acetate, (3.beta.)-NSC 123342
Show more names
3β-Acetoxycholest-5-en-19-ol19-Hydroxycholesterol Acetate5-CHOLESTEN-3β, 19-DIOL 3-ACETATECholest-5-ene-3β,19-diol 3-acetate5-Cholestene-3β,19-diol 3-acetate(3β)-Cholest-5-ene-3,19-diol 3-AcetateCholest-5-ene-3,19-diol, 3-acetate, (3β)-
Database identifiers
- CAS
750-59-4- PubChem CID
- 276100
- DTXSID
DTXSID20996496
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 711
Physicochemical properties
- Melting point
- 121 · 121-123C
- Boiling point
- 529.9 · 529.9±33.0 °C(Predicted)
- Density
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform, Methanol
- form
- Solid
- pka
- 15.07 · 15.07±0.10(Predicted)
- color
- Off-White
Chemistry & industry
Applications
UsesA C-19 functionalized cholesterol derivative and popular substrate for steroid biotransformations.
Upstream & downstream products
Downstream products
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Compound notes
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