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11-Keto-β-boswellic acid

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CAS Number
17019-92-0
Synonyms
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS) -3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Molecular Formula
C30H46O4
Molecular Weight
470.7
API Name
Boswellic acid

Chemical Information

11-Keto-beta-boswellic acid

11-keto-β-boswellic acid has been reported in Boswellia sacra, Boswellia serrata, and Boswellia papyrifera with data available.

CAS Number17019-92-0
PubChem CID9847548
IUPAC Name(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP7.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity953
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
InChIKey
YIMHGPSYDOGBPI-YZCVQEKWSA-N
Chemical Structure
2D Structure
2D structure of 11-Keto-beta-boswellic acid
CAS: 17019-92-0
CID: 9847548
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area74.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity953
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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