3-Acetylursolic acid

CAT: 1407-AB0887Size: 20 mgDry Ice: NoHazardous: No

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CAT#:1407-AB0887Size:20 mg

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CAS Number

7372-30-7

Purity

98% (HPLC)

Molecular Formula

C32H50O4

Molecular Weight

498.748

Chemical Information

O-Acetylursolic Acid

Acetylursolic acid is a triterpenoid.

CAS Number	7372-30-7
PubChem CID	6475119
IUPAC Name	(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular Formula	C32H50O4
Molecular Weight	498.7
XLogP	7.9
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	36
Formal Charge	0
Complexity	981

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O

InChI

InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

InChIKey

PHFUCJXOLZAQNH-OTMOLZNZSA-N

Chemical Structure

2D Structure

CAS: 7372-30-7

CID: 6475119

Formula: C32H50O4

MW: 498.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	498.7
XLogP3	7.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	498.37091007
Monoisotopic Mass	498.37091007
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	981
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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Alternative Products

Catalog	Name
MBS3609048-01	Acetylursolic acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
D54560-01	3 3'-Dithiodipropionic acid
CAA36661-01	3,3-Difluorobutanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
426860	3,3'-Thiodipropanoic Acid
426758-01	3,3-Difluorocyclobutanecarboxylic acid
TN9211-01	3,3-Dimethylbutyric acid
273273-01	3,3-Diphenylpropionic Acid
273265-01	3,3'-Dithiodipropionic acid

3-Acetylursolic acid

Chemical Information

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