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3-Acetyl-β-boswellic acid

CAT: 1407-AB2463Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB2463Size:20 mg
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CAS Number
5968-70-7
Purity
98% (HPLC)
Molecular Formula
C32H50O4
Molecular Weight
498.748

Chemical Information

Acetyl-Beta-Boswellic Acid

3-acetyl-β-boswellic acid has been reported in Boswellia sacra and Boswellia serrata with data available.

CAS Number5968-70-7
PubChem CID11386458
IUPAC Name(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
Molecular FormulaC32H50O4
Molecular Weight498.7
XLogP8.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity985
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]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
InChIKey
YJBVHJIKNLBFDX-MQURJEHKSA-N
Chemical Structure
2D Structure
2D structure of Acetyl-Beta-Boswellic Acid
CAS: 5968-70-7
CID: 11386458
Formula: C32H50O4
MW: 498.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.7
XLogP38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass498.37091007
Monoisotopic Mass498.37091007
Topological Polar Surface Area63.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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