Basic information
- CAS
80724-93-2- Standard SMILES
CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@](O)(C2=NC(C)(C)CO2)C[C@H]1C[C@@H]3O- InChIKey
BVDWBDNAWXKGOG-OLZUBPPLSA-N- Molecular formula
- C28H47NO3
- Average molar mass
- 445.7 g/mol
- Monoisotopic mass
- 445.35559436
Overview
RN given refers to (3alpha,5beta,7alpha)-isomer; structure given in first source
Names & identifiers
- Preferred name
- Chenooxazoline
- IUPAC
- (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
- English name
- chenooxazoline
- Molecular formula
- C28H47NO3
- Molecular weight
- 445.69
Names & synonyms
Ursodeoxyoxazoline24-Norcholane-3,7-diol, 23-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-, (3alpha,5beta,7alpha)-80724-93-2RefChem:9183972-(3 alpha,7 beta-dihydroxy-24-nor-5 beta-cholanyl)-4,4-dimethyl-2-oxazolineChenooxazolineSCHEMBL110572282-(3alpha,7beta-Dihydroxy-24-nor-5beta-cholanyl)-4,4-dimethyl-2-oxazoline23-(4,5-Dihydro-4,4-dimethyloxazol-2-yl)-24-nor-5β-cholane-3α,7α-diol24-Norcholane-3,7-diol, 23-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-, (3α,5β,7α)- (9CI)
Database identifiers
- CAS
80724-93-2- PubChem CID
- 133530
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 779
Physicochemical properties
- Boiling point
- 547 · 547.0±25.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 14.79 · 14.79±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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