0178AB

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: Beta-elemonic acid, Chembl566929, 28282-25-9, Ss-elemonsaure, Chebi:172025, Bdbm50303448

Molecular Formula

C₃₀H₄₆O₃

Molecular Weight

454.7 g/mol

InChI Key

XLPAINGDLCDYQV-DXXDIINSSA-N

(2S)-2-[(1R,3aS,5aS,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,4H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid is a natural product found in Boswellia papyrifera with data available.

1 2D Structure

0178AB

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

2.1.2 InChI

InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1

2.1.3 InChI Key

XLPAINGDLCDYQV-DXXDIINSSA-N

2.1.4 Canonical SMILES

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

2.1.5 Isomeric SMILES

CC(=CCC[C@@H]([C@H]1CC[C@]2([C@]1(CCC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Beta-elemonic Acid

2.2.2 Depositor-Supplied Synonyms

1. Beta-elemonic Acid

2. Chembl566929

3. 28282-25-9

4. Ss-elemonsaure

5. Chebi:172025

6. Bdbm50303448

7. Zinc45245146

8. Akos037514927

9. Ac-34440

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₆O₃
Molecular Weight	454.7 g/mol
XLogP3	7.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	454.34469533 g/mol
Monoisotopic Mass	454.34469533 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	904
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1