Lupeol benzoate
Basic information
- CAS
1617-69-2- 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)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
GGGPJWXHMZSCEW-WEZIXBNWSA-N- Molecular formula
- C37H54O2
- Average molar mass
- 530.8 g/mol
- Monoisotopic mass
- 530.41238096
Overview
lupeol benzoate has been reported in Maclura pomifera with data available.
Names & identifiers
- Preferred name
- Lupeol benzoate
- 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] benzoate
Names & synonyms
LUPEOL BENZOATE1617-69-2Lupeol benzoate [MI]NSC-1151NSC-438693-O-Benzoyl-beta-lupeolUNII-RL9B2A4AF1RL9B2A4AF1Lup-20(29)-en-3-ol, benzoate, (3beta)-Lup-20(29)-en-3-ol, 3-benzoate, (3beta)-Lup-20(29)-en-3beta-ol, benzoateLup-20(30)-en-3beta-ol, benzoate
Show more names
Lup-20(29)-en-3.beta.-ol, benzoate[(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] benzoateLup-20(29)-en-3-ol, benzoate, (3.beta.)-3-O-BENZOYL-.BETA.-LUPEOLLUP-20(30)-EN-3.BETA.-OL, BENZOATELUP-20(29)-EN-3-OL, 3-BENZOATE, (3.BETA.)-((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) benzoateRefChem:154327
Database identifiers
- CAS
1617-69-2- PubChem CID
- 219629
- DTXSID
DTXSID30936585- ChEMBL
CHEMBL300648- UNII
- RL9B2A4AF1
Properties
Computed structural properties
- XLogP
- 12.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 989
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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