Basic information
- CAS
84104-83-6- Standard SMILES
COC(=O)[C@]1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1- InChIKey
DNAMZLPKKDEZFD-AQERJKPSSA-N- Molecular formula
- C31H50O4
- Average molar mass
- 486.7 g/mol
- Monoisotopic mass
- 486.37091007
Overview
Methyl 3,22-dihydroxyolean-12-en-29-oate has been reported in Tripterygium wilfordii and Tripterygium regelii with data available.
Names & identifiers
- Preferred name
- Regelindiol B
- IUPAC
- methyl (2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
- English name
- regelindiol B
- Molecular formula
- C31H50O4
- Molecular weight
- 486.74
Names & synonyms
Regelindiol B84104-83-6Methyl 3,22-dihydroxyolean-12-ene-29-oatemethyl (2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylateOlean-12-en-29-oic acid, 3,22-dihydroxy-, methyl ester, (3beta,20alpha,22alpha)-RefChem:178739DTXSID301004389Methyl 3,22-dihydroxyolean-12-en-29-oateMethyl (5xi)-3beta,22alpha-dihydroxy-18alpha-olean-12-en-30-oateMethyl-3β,22α-dihydroxyolean-12-en-29-oateOlean-12-en-29-oic acid, 3,22-dihydroxy-, methyl ester, (3β,20α,22α)-
Database identifiers
- CAS
84104-83-6- PubChem CID
- 134697
- DTXSID
DTXSID301004389
Properties
Computed structural properties
- XLogP
- 6.5
- 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
- 938
Physicochemical properties
- Boiling point
- 555.6 · 555.6±50.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 14.62 · 14.62±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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