Basic information
- CAS
1617-68-1- Standard SMILES
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12- InChIKey
ODSSDTBFHAYYMD-UHFFFAOYSA-N- Molecular formula
- C32H52O2
- Average molar mass
- 468.8 g/mol
- Monoisotopic mass
- 468.3967309
Overview
Lup-20(29)-en-3beta-ol, acetate has been reported in Maclura pomifera, Daphne aurantiaca, and other organisms with data available.
Names & identifiers
- Preferred name
- Lup-20(29)-en-3beta-ol, acetate
- IUPAC
- (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
Lup-20(29)-en-3beta-ol, acetateRefChem:1088592(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) acetateLup-20(29)-en-3.beta.-ol, acetate20(29)-Lupenol acetateLup-20(29)-en-3-ol, acetate, (3.beta.)-Lupeol, acetateLup-20(29)-en-3-yl acetate #lupeol acetate [M+H]+SCHEMBL31509359DTXSID70936584Lup-20(29)-en-3-yl acetate
Show more names
Lupenyl acetateNSC 281806Aids076591Aids-076591Lupeyl acetate3-AcetyllupeolLUPEOL ACETATELupeol 3-acetate3-O-AcetyllupeolLUPEOL ACETATE(RG)
ODSSDTBFHAYYMD-UHFFFAOYSA-NNSC281806AKOS000588718AKOS024286294ST092792DB-0435001,2,5,14,18,18-hexamethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0< 14,19>]henicos-17-yl acetate
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
Endocrine DisruptorsPotential endocrine disrupting compound
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
Suppliers59 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海诗丹德标准技术服务有限公司021-021-57127007-6622-6622 17621252073 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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