7-Dehydrodesmosterol
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Basic information
- CAS
1715-86-2- Standard SMILES
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
RUSSPKPUXDSHNC-DDPQNLDTSA-N- Molecular formula
- C27H42O
- Average molar mass
- 382.6 g/mol
- Monoisotopic mass
- 382.32356596
Overview
7-dehydrodesmosterol is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7C-8. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a desmosterol.
Names & identifiers
- Preferred name
- 7-Dehydrodesmosterol
- IUPAC
- (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
- English name
- (3S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
- Molecular formula
- C27H42O
- Molecular weight
- 382.62
Names & synonyms
7-Dehydrodesmosterol1715-86-2Cholesta-5,7,24-trien-3beta-olCholesta-5,7,24-triene-3beta-olDTXSID801028219CHEBI:27910(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-olRefChem:914288DTXCID6015138007-Dehydro Desmosterol24-Dehydroprovitamin D3
Show more names
Cholesta-5,7,24-trien-3β-olCholesta-5,7,24-triene-3β-olCholesta-5,7,24(25)-trien-3β-ol(3β)-Cholesta-5,7,24-trien-3-olcholesta-5,7,24-trien-3 beta-olCholesta-5,7,24-trien-3-ol, (3β)-Cholesterol Impurity 44 (7-Dehydrodesmosterol)(3S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Properties
Computed structural propertiesFilling in
- XLogP
- 7.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 693
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
LogP6.101
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 102 · 102-102.5 °C
- Boiling point
- 496.6 · 496.6±34.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- storage temp.
- -70 °C · -70°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.91 · 14.91±0.70(Predicted)
- form
- Solid
- color
- Off-White to Pale Yellow
- InChIKey
- RUSSPKPUXDSHNC-DDPQNLDTSA-N
- SMILES
- O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@H]4[C@@H](CCC=C(C)C)C)C3=CC=C2C1)C)C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysAlendronate Action Pathway
Applications
UsesA precursor of Cholesterol (C432501).
Additional notes
DefinitionChEBI: 7-dehydrodesmosterol is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a desmosterol.
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