Lupeol dihydrocinnamate
Basic information
- CAS
93915-44-7- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
BXSJJYBMAUOEPV-HBHILWERSA-N- Molecular formula
- C39H58O2
- Average molar mass
- 558.9 g/mol
- Monoisotopic mass
- 558.44368109
Overview
Lup-20(29)-en-3-yl 3-phenylpropanoate has been reported in Cnidoscolus vitifolius with data available.
Names & identifiers
- Preferred name
- Lupeol dihydrocinnamate
- IUPAC
- [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
Names & synonyms
Lupeol dihydrocinnamate93915-44-7Lupeol beta-phenylpropionate[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoateorb1985808SCHEMBL28456836DTXSID00917200AKOS040752751Lup-20(29)-en-3-yl 3-phenylpropanoateLup-20(29)-en-3beta-yl 3-phenylpropanoateT32970
Database identifiers
- CAS
93915-44-7- PubChem CID
- 185302
- DTXSID
DTXSID00917200- Nikkaji
- J1.599.431B
Properties
Computed structural properties
- XLogP
- 12.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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