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3,4-Dihydroxybenzoyllupeol

CAT: 0013-GTR19182998Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182998Size:5 mg
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Description
3,4-Dihydroxybenzoyllupeol
CAS Number
2231323-99-0
Smiles
[H][C@]12[C@@H] (CC[C@]1 (C) CC[C@]1 (C) [C@]2 ([H]) CC[C@]2 ([H]) [C@@]3 (C) CC[C@H] (OC (=O) c4ccc (O) c (O) c4) C (C) (C) [C@]3 ([H]) CC[C@@]12C) C (C) =C
Molecular Formula
C37H54O4
Molecular Weight
562.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(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) 3,4-dihydroxybenzoate
CAS Number2231323-99-0
PubChem CID167995164
IUPAC Name(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) 3,4-dihydroxybenzoate
Molecular FormulaC37H54O4
Molecular Weight562.8
XLogP11.4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count41
Formal Charge0
Complexity1070
SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C)C
InChI
InChI=1S/C37H54O4/c1-22(2)24-13-16-34(5)19-20-36(7)25(31(24)34)10-12-29-35(6)17-15-30(33(3,4)28(35)14-18-37(29,36)8)41-32(40)23-9-11-26(38)27(39)21-23/h9,11,21,24-25,28-31,38-39H,1,10,12-20H2,2-8H3
InChIKey
RLNHEXTWRDXJRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (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) 3,4-dihydroxybenzoate
CAS: 2231323-99-0
CID: 167995164
Formula: C37H54O4
MW: 562.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.8
XLogP311.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass562.40221020
Monoisotopic Mass562.40221020
Topological Polar Surface Area66.8 Ų
Heavy Atom Count41
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS57610893,4-Dihydroxybenzoyllupeol
B810001Butyric Anhydride-3,3,3',3',4,4,4,4',4',4'-d10
PC496243,3,4,4,4-Pentafluorobutylamine
HY-W009390S-01DL-Homocystine-3,3,3’,3’,4,4,4’,4’-d8
sc-480128ADL-Homocystine-3,3,3′,3′,4,4,4′,4′-d8
TRC-H591292-250MGDL-Homocystine-3,3,3',3',4,4,4',4'-d8
TRC-H591362-1MGL-Homocystine-3,3,3’,3’,4,4,4’,4’-d8
PAA047093,3,4,4-Tetrachloroazobenzene
RG-A262638-013,4,3',4'- Tetrabromobiphenyl
sc-3226513,3',4,4'-Tetrachlorobenzophenone

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