Basic information
- CAS
80724-95-4- Standard SMILES
C[C@H](CCC1=NC(C)(C)CO1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3(C)O- InChIKey
XNTIXMMRJWZGFK-UOGVPDCQSA-N- Molecular formula
- C29H49NO3
- Average molar mass
- 459.7 g/mol
- Monoisotopic mass
- 459.37124443
Overview
RN given refers to (3alpha,5beta)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 7-Methylchenooxazoline
- IUPAC
- (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)butan-2-yl]-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
- English name
- 7-methylchenooxazoline
- Molecular formula
- C29H49NO3
- Molecular weight
- 459.7
Names & synonyms
7-Methylchenooxazoline80724-95-4RefChem:10637324-Norcholane-3,7-diol, 23-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-7-methyl-, (3beta,5beta)-24-Norcholane-3,7-diol, 23-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-7-methyl-, (3α,5β)- (9CI)
Database identifiers
- CAS
80724-95-4- PubChem CID
- 129010969
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 794
Physicochemical properties
- Boiling point
- 550.1 · 550.1±25.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 14.86 · 14.86±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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