7,7'-Azocholestane-25-diol
Basic information
- CAS
114115-27-4- Standard SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1CC31N=N1- InChIKey
BZEZIWPLZKOHDZ-GAUYASFCSA-N- Molecular formula
- C27H46N2O2
- Average molar mass
- 430.7 g/mol
- Monoisotopic mass
- 430.35592871
Overview
radioactive affinity label for oxysterol receptor; structure given
Names & identifiers
- Preferred name
- 7,7'-Azocholestane-25-diol
- IUPAC
- (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,3'-diazirine]-3-ol
- English name
- 7,7'-azocholestane-25-diol
- Molecular formula
- C27H46N2O2
- Molecular weight
- 430.67
Names & synonyms
7,7'-Azocholestane-25-diol114115-27-4RefChem:1055167,7'-azocholestane-3 beta-25-diol7,7'-Azocholestane-3beta-25-diolDTXSID90921275(1R,3aS,3bR,7S,9aS,9bS,11aR)-1-[(2R)-6-Hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1,2,3,3a,3b,5,5a,6,7,8,9,9a,9b,10,11,11a-hexadecahydrospiro[cyclopenta[a]phenanthrene-4,3'-diazirin]-7-ol17-(6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17-hexadecahydrospiro[cyclopenta[a]phenanthrene-7,3'-diaziren]-3-olSpiro[cholestane-7,3'-[3H]diazirine]-3,25-diol, (3β)-
Database identifiers
- CAS
114115-27-4- PubChem CID
- 196687
- DTXSID
DTXSID90921275
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 65.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 729
Physicochemical properties
- Boiling point
- 533.681 · 533.681±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.247 · 1.247±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.773 · 14.773±0.70(predicted)
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Compound notes
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