Cycloartane-3,24,25-triol
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Basic information
- CAS
57586-98-8- Standard SMILES
C[C@H](CC[C@@H](O)C(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
BKRIPHYESIGPJC-LEDYUWLESA-N- Molecular formula
- C30H52O3
- Average molar mass
- 460.7 g/mol
- Monoisotopic mass
- 460.39164552
Overview
(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptane-2,3-diol has been reported in Abies forrestii, Dysoxylum malabaricum, and other organisms with data available.
Names & identifiers
- Preferred name
- Cycloartane-3,24,25-triol
- IUPAC
- (3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
- English name
- Cycloartane-3,24,25-triol
- Molecular formula
- C30H52O3
- Molecular weight
- 460.74
Names & synonyms
Cycloartane-3,24,25-triol(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol(3R,6R)-6-((1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-2-methylheptane-2,3-diolRefChem:108241557586-98-8(24R)-Cycloartane-3|A,24,25-triol(24R)-CycloartanetriolCHEMBL225922orb3179807AKOS027251105(24R)-Cycloartane-3.-beta,24,25-triol9,19-Cyclolanostane-3,24,25-triol, (3b,24R)-
Show more names
Cycloartane-3(24R)-Cycloartane-3β2425-triol(24R)-Cycloartane-3beta,24,25-triol9,19-Cyclolanostane-3,24,25-triol, (3β,24R)-
(3R,6R)-6-[hydroxy(tetramethyl)[?]yl]-2-methyl-heptane-2,3-diol
Properties
Computed structural propertiesFilling in
- XLogP
- 7.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 789
Physicochemical properties
- Boiling point
- 572.4 · 572.4±20.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 14.67 · 14.67±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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