1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate

2.1.2 InChI

InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1

2.1.3 InChI Key

GACOFEKSDCOVMV-RRYXBOBMSA-N

2.1.4 Canonical SMILES

CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=CC4=CC=CC=C4

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/C4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (-)-englerin A

2. 1094250-15-3

3. Chebi:72441

4. (1r,3ar,4s,5r,7r,8s,8ar)-5-(2-hydroxyacetoxy)-7-isopropyl-1,4-dimethyldecahydro-4,7-epoxyazulen-8-yl Cinnamate

5. (1r,3ar,4s,5r,7r,8s,8ar)-5-(glycoloyloxy)-7-isopropyl-1,4-dimethyldecahydro-4,7-epoxyazulen-8-yl (2e)-3-phenylacrylate

6. Englerin A , Hplc Grade

7. Gtpl8372

8. Chembl2024567

9. Schembl12280306

10. Mfcd32068367

11. Hy-133168

12. Cs-0112862

13. Q27077187

14. [(1s,2r,5r,6r,7s,8r,10r)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (e)-3-phenylprop-2-enoate

2.3 Create Date

2010-07-19

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄O₆
Molecular Weight	442.5 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	442.23553880 g/mol
Monoisotopic Mass	442.23553880 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	741
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Englerin A

Englerin A

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