11-Keto-Beta-Boswellic Acid

Synopsis, Chemistry

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Also known as: 11-keto-beta-boswellic acid, 17019-92-0, 11-oxo-.beta.-boswellic acid, 11-keto-.beta.-boswellic acid, Beta-boswellic acid,11-keto, 3.alpha.-hydroxy-11-oxours-12-en-24-oic acid

Molecular Formula

C₃₀H₄₆O₄

Molecular Weight

470.7 g/mol

InChI Key

YIMHGPSYDOGBPI-IQQSWPBXSA-N

1 2D Structure

11-Keto-Beta-Boswellic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4R,6aR,6bS,8aR,11R,12S,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

2.1.2 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

2.1.3 InChI Key

YIMHGPSYDOGBPI-IQQSWPBXSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 11-keto-beta-boswellic Acid

2. 11-keto-boswellic Acid

2.2.2 Depositor-Supplied Synonyms

1. 11-keto-beta-boswellic Acid

2. 17019-92-0

3. 11-oxo-.beta.-boswellic Acid

4. 11-keto-.beta.-boswellic Acid

5. Beta-boswellic Acid,11-keto

6. 3.alpha.-hydroxy-11-oxours-12-en-24-oic Acid

7. 11-keto? Boswellic Acid

8. 11-keto -boswellic Acid

9. Schembl12786613

10. Chebi:168160

11. Mfcd06656312

12. (3r,4r,6ar,6bs,8ar,11r,12s,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

13. Ac-35149

14. 3-hydroxy-11-oxo-12-ursen-24-oic Acid

15. 019k920

16. A1-06835

2.3 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₆O₄
Molecular Weight	470.7 g/mol
XLogP3	7.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	470.33960994 g/mol
Monoisotopic Mass	470.33960994 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	954
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1