Basic information
- CAS
26563-64-4- Standard SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
OTDUGESKRJHFHR-AJNNAGPSSA-N- Molecular formula
- C31H50O4
- Average molar mass
- 486.7 g/mol
Overview
Methyl 3-epimaslinate has been reported in Isodon japonicus, Melissa officinalis, and Shorea acuminata with data available.
Names & identifiers
- Preferred name
- methyl (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- methyl (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- English name
- 2α,3α-Dihydroxyolean-12-en-28-oic acid methyl ester
- Molecular formula
- C31H50O4
- Molecular weight
- 486.73
Names & synonyms
Methyl 3-epimaslinate2α,3α-Dihydroxyolean-12-en-28-oic acid methyl esterOlean-12-en-28-oic acid, 2,3-dihydroxy-, methyl ester, (2α,3α)-
Database identifiers
- CAS
26563-64-4- Nikkaji
- J117.103H
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 934
Physicochemical properties
- Boiling point
- 541.9 · 541.9±50.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 14 · 14+-.0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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