26,27-Dinorergosta-5,22-dien-3-ol, acetate, (3beta,22E)-
Basic information
- CAS
34013-73-5- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/C(C)C)[C@@]4(C)CC[C@@H]32)C1- InChIKey
HJWVRQICRBWPME-ZWUNNSCRSA-N- Molecular formula
- C28H44O2
- Average molar mass
- 412.6 g/mol
- Monoisotopic mass
- 412.33413064
Overview
26,27-Dinorergosta-5,22-dien-3-ol, acetate, (3beta,22E)- has been reported in Pyrosoma atlanticum with data available.
Names & identifiers
- Preferred name
- 26,27-Dinorergosta-5,22-dien-3-ol, acetate, (3beta,22E)-
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- (22E)-26,27-Dinorergosta-5,22-dien-3β-ol acetate
- Molecular formula
- C28H44O2
- Molecular weight
- 412.66
Names & synonyms
HJWVRQICRBWPME-ZWUNNSCRSA-N26,27-Dinorergosta-5,22-dien-3-ol, acetate, (3.beta.,22E)-26,27-Dinorcholesta-5,22-dien-3.beta.-ol, 24-methyl-, acetate, (E)-24-normethylcholesta-5,22-dien-3β-ol acetate(22E)-26,27-Dinorergosta-5,22-dien-3β-ol acetate26,27-Dinorergosta-5,22-dien-3-ol, acetate, (3β,22E)- (9CI)
Database identifiers
- CAS
34013-73-5- PubChem CID
- 20831019
- Nikkaji
- J143.718F
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 718
Physicochemical properties
- Boiling point
- 479.7 · 479.7±24.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
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Related reactions
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Compound notes
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