1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

2.1.2 InChI

InChI=1S/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+

2.1.3 InChI Key

JLVZVGQWWZKQQV-UKTHLTGXSA-N

2.1.4 Canonical SMILES

CCC1C(C=C(CC(CC2(CC(CO2)(C(=O)C(C(=O)O1)C)O)OC)C)C)(C)O

2.1.5 Isomeric SMILES

CCC1C(/C=C(/CC(CC2(CC(CO2)(C(=O)C(C(=O)O1)C)O)OC)C)\C)(C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 104169-53-1

2. (8e)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

3. Erythronolide A, 10,11-didehydro-6-demethyl-9-deoxo-3,5,11-trideoxy-6,17-epoxy-4-hydroxy-6-o-methyl-3-oxo-

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₄O₇
Molecular Weight	398.5 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	398.23045342 g/mol
Monoisotopic Mass	398.23045342 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Neorustmicin B