Cycloart-23-ene-3beta,25-diol
Basic information
- CAS
14599-48-5- Standard SMILES
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C- InChIKey
JSPGKOBNHWTKNT-PJSNPGDSSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
cycloart-23-ene-3beta,25-diol has been reported in Guarea macrophylla, Euphorbia petiolata, and other organisms with data available.
Names & identifiers
- Preferred name
- Cycloart-23-ene-3beta,25-diol
- IUPAC
- (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
- English name
- 5α-Cycloart-23-ene-3β,25-diol
- Molecular formula
- C30H50O2
- Molecular weight
- 442.72
Names & synonyms
14599-48-5Cycloart-23-ene-3beta,25-diolDTXSID201311309RefChem:919368DTXCID301741125(1S,3R,6S,8R,11S,12S,15R,16R)-15-((E,2R)-6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-olorb1682871Cycloart-23-ene-3I(2),25-diolNCI60_0342619beta-9,19-Cyclolanost-23-ene-3beta,25-diolCycloart-23-ene-3,25-diolCycloart-23-ene-3β,25-diol
Show more names
NSC 695835Cycloart-23-ene-3β23-Cycloartene-3,25-diolCycloart-23-en-3β,25-diol5α-Cycloart-23-ene-3β,25-diol9β,19-Cyclolanost-23-ene-3β,25-diol9,19-Cyclo-5α-lanost-23-ene-3β,25-diol
Database identifiers
- CAS
14599-48-5
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 797
Physicochemical properties
- Melting point
- 198 · 198-199℃
- Boiling point
- 536.1 · 536.1±23.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 14.83 · 14.83±0.29(Predicted)
Chemistry & industry
Applications
UsesCycloart-23-ene-3β,25-diol is a natural crystalline triterpene[1].
Additional notes
DefinitionChEBI: Cycloart-23-ene-3beta,25-diol is a triterpenoid. It has a role as a metabolite.
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Related reactions
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Compound notes
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