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101191-83-7 | Monensin, 16-deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)-, 26-(phenylcarbamate) (9CI)
CAS No: 101191-83-7 Catalog No: AG0003WX MDL No:
Product Description
Catalog Number:
AG0003WX
Chemical Name:
Monensin, 16-deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)-, 26-(phenylcarbamate) (9CI)
CAS Number:
101191-83-7
Molecular Formula:
C44H67NO13
Molecular Weight:
818.0017
IUPAC Name:
4-[7-hydroxy-2-[5-[5-[6-hydroxy-3,5-dimethyl-6-(phenylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
InChI:
InChI=1S/C44H67NO13/c1-10-34(47)54-36(29(7)39(48)49)28(6)37-27(5)31(46)22-43(56-37)19-18-41(8,58-43)33-16-17-42(9,55-33)38-25(3)21-32(53-38)35-24(2)20-26(4)44(51,57-35)23-52-40(50)45-30-14-12-11-13-15-30/h11-15,24-29,31-33,35-38,46,51H,10,16-23H2,1-9H3,(H,45,50)(H,48,49)
InChI Key:
UCILZFARCSTHAF-UHFFFAOYSA-N
SMILES:
CCC(=O)OC(C(C(=O)O)C)C(C1OC2(CCC(O2)(C)C2CCC(O2)(C)C2OC(CC2C)C2OC(O)(COC(=O)Nc3ccccc3)C(CC2C)C)CC(C1C)O)C
Properties
Complexity:
1460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
817.461g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
818.014g/mol
Monoisotopic Mass:
817.461g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
17
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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