Lupeol Acetate
Basic information
- CAS
1617-68-1- 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(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
ODSSDTBFHAYYMD-YOJQYFTNSA-N- Molecular formula
- C32H52O2
- Average molar mass
- 468.8 g/mol
- Monoisotopic mass
- 468.3967309
Overview
Lupeol acetate is an organic molecular entity. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Lupeol Acetate
- 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] acetate
- English name
- LUPEOL ACETATE
- Molecular formula
- C32H52O2
- Molecular weight
- 468.75
Names & synonyms
Lupeol acetate1617-68-1LUPENYL ACETATE3-Acetyllupeol3-O-AcetyllupeolLupeyl acetateWJ3A89G0H6Lup-20(29)-en-3-ol, acetate, (3beta)-NSC-281806[(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] acetate((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) acetateRefChem:154326
Show more names
NSC 281806Aids076591Aids-076591LUPEOL ACETATE(RG)
216-575-8MFCD00017362(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl acetatelupeol 3-acetateLup-20(29)-en-3.beta.-ol, acetate[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetateLup-20(29)-en-3-ol, acetate, (3.beta.)-UNII-WJ3A89G0H6
Properties
Computed structural properties
- XLogP
- 10.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 872
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
Physicochemical properties
- Melting point
- 218 °C · 218°C
- Boiling point
- 502.7 · 502.7±19.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- form
- Solid
- color
- White to off-white
- InChIKey
- ODSSDTBFHAYYMD-NVDDSYLUNA-N
- SMILES
- [C@@]12(C)CC[C@@]3(C)CC[C@@H](C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](OC(=O)C)C(C)(C)[C@]3([H])CC[C@@]21C |&1:0,4,8,12,14,18,20,24,32,36,r|
- LogP
- 11.87 · 11.870 (est)
- FDA UNII
- 3 A89G0H6 · WJ3A89G0H6
Chemistry & industry
Applications
Usesantiulcer
Additional notes
DefinitionChEBI: Lupeol acetate is an organic molecular entity. It has a role as a metabolite.
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