Boswellia Serrata

Synopsis, Chemistry

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Also known as: Acetyl-11-keto-beta-boswellic acid, 3-acetyl-11-keto-, A-boswellic acid, Schembl18306260, Akos030242645, 3-o-acetyl-11-keto-

Molecular Formula

C₃₂H₄₈O₅

Molecular Weight

512.7 g/mol

InChI Key

HMMGKOVEOFBCAU-UHFFFAOYSA-N

1 2D Structure

Boswellia Serrata

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-acetyloxy-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

2.1.2 InChI

InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)

2.1.3 InChI Key

HMMGKOVEOFBCAU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3-o-acetyl-11-keto-boswellic Acid

2. Acetyl-11-keto-beta-boswellic Acid

3. Acetyl-11-keto-boswellic Acid

4. Acetyl-11-ketoboswellic Acid

5. Ackba

6. Akba Cpd

2.2.2 Depositor-Supplied Synonyms

1. Acetyl-11-keto-beta-boswellic Acid

2. 3-acetyl-11-keto-

3. A-boswellic Acid

4. Schembl18306260

5. Akos030242645

6. 3-o-acetyl-11-keto-

7. A-boswellic Acid

8. As-68374

9. 3

10. A-acetoxy-11-oxo-12-ursen-24-oic Acid

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₈O₅
Molecular Weight	512.7 g/mol
XLogP3	7.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	512.35017463 g/mol
Monoisotopic Mass	512.35017463 g/mol
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1