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 Number	93915-44-7
PubChem CID	185302
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 Formula	C39H58O2
Molecular Weight	558.9
XLogP	12.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	41
Formal Charge	0
Complexity	1020

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

CAS: 93915-44-7

CID: 185302

Formula: C39H58O2

MW: 558.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	558.9
XLogP3	12.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	558.44368109
Monoisotopic Mass	558.44368109
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TN1890-01	Lupeol acetate
TN4461	Lupeol 3-hydroxyoctadecanoate
T32971-01	Lupeol trans-cinnamate
T22974-01	Methyl 2,5-dihydroxycinnamate
T125991-01	Lupinol C
TN4463	Lupeolic acid

Alternative Products

Catalog	Name
GTR19223325-01	Lupeol dihydrocinnamate
FL16230-01	Lupeol

Lupeol dihydrocinnamate

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