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Lupeol dihydrocinnamate

CAT: 0931-T32970-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T32970-01Size:100 mg
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CAS Number
93915-44-7
Target
Others
Related Pathways
Others
Bioactivity
Lupeol dihydrocinnamate is a bioactive chemical.
Smiles
C[C@]12[C@@]([C@@]3([C@@](C)(CC1)CC[C@H]3C(C)=C)[H])(CC[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@H](OC(CCC6=CC=CC=C6)=O)C5(C)C)[H])[H])[H]
Molecular Formula
C39H58O2
Molecular Weight
558.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lupeol dihydrocinnamate

Lup-20(29)-en-3-yl 3-phenylpropanoate has been reported in Cnidoscolus vitifolius with data available.

CAS Number93915-44-7
PubChem CID185302
IUPAC Name[(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
Molecular FormulaC39H58O2
Molecular Weight558.9
XLogP12.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1020
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C
InChI
InChI=1S/C39H58O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-13,28-32,34H,1,14-25H2,2-8H3/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
InChIKey
BXSJJYBMAUOEPV-HBHILWERSA-N
Chemical Structure
2D Structure
2D structure of Lupeol dihydrocinnamate
CAS: 93915-44-7
CID: 185302
Formula: C39H58O2
MW: 558.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.9
XLogP312.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass558.44368109
Monoisotopic Mass558.44368109
Topological Polar Surface Area26.3 Ų
Heavy Atom Count41
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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