CAS 28636-21-7 | Monensin, methyl ester | CAS Number 28636-21-7

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28636-21-7 | Monensin, methyl ester

CAS No: 28636-21-7 Catalog No: AG002VXB MDL No:

Product Description

Catalog Number:

AG002VXB

Chemical Name:

Monensin, methyl ester

CAS Number:

28636-21-7

Molecular Formula:

C37H64O11

Molecular Weight:

684.8975

IUPAC Name:

methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

InChI:

InChI=1S/C37H64O11/c1-11-35(32-21(3)17-27(44-32)29-20(2)16-22(4)37(41,19-38)47-29)13-12-28(45-35)34(8)14-15-36(48-34)18-26(39)23(5)31(46-36)24(6)30(42-9)25(7)33(40)43-10/h20-32,38-39,41H,11-19H2,1-10H3/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,32+,34-,35-,36+,37-/m0/s1

InChI Key:

PFRZSHIENRKVSE-QNAGYLPBSA-N

SMILES:

COC(=O)C(C(C(C1OC2(CCC(O2)(C)C2CCC(O2)(CC)C2OC(CC2C)C2OC(O)(CO)C(CC2C)C)CC(C1C)O)C)OC)C

Properties

Complexity:

1120

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

684.445g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

684.908g/mol

Monoisotopic Mass:

684.445g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

142A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.5

Literature

Title	Journal
Fragmentation studies of monensin A and B in negative electrospray and nanospray tandem mass spectrometry.	European journal of mass spectrometry (Chichester, England) 20070101
Spectroscopic and semiempirical studies of a proton channel formed by the methyl ester of monensin A.	The journal of physical chemistry. B 20060810