1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2R,4S,6R,8S,9Z,11R)-4-(acetyloxymethyl)-8-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate

2.1.2 InChI

InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(10-27-14(5)23)18(30-22)8-15(24)12(3)7-16-19(17)13(4)21(26)28-16/h6-7,15-19,24H,4,8-10H2,1-3,5H3/b11-6-,12-7-/t15-,16+,17+,18+,19-,22-/m0/s1

2.1.3 InChI Key

UELPQYXGRIZTHA-XSEBJXQCSA-N

2.1.4 Canonical SMILES

CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)COC(=O)C

2.1.5 Isomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)COC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl2380780

2. Bdbm50433429

2.3 Create Date

2014-04-03

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈O₈
Molecular Weight	420.5 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	420.17841785 g/mol
Monoisotopic Mass	420.17841785 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	825
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Rotundin

Rotundin

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