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85136-70-5 | 2-Propenoic acid,2-[[[[[3-[[[3-hydroxy-2,2-bis[[(1-oxo-2-propenyl)oxy]methyl]propoxy]carbonyl]amino]methylphenyl]amino]carbonyl]oxy]methyl]-2-(hydroxymethyl)-1,3-propanediylester (9CI)
CAS No: 85136-70-5 Catalog No: AG004N70 MDL No:
Product Description
Catalog Number:
AG004N70
Chemical Name:
2-Propenoic acid,2-[[[[[3-[[[3-hydroxy-2,2-bis[[(1-oxo-2-propenyl)oxy]methyl]propoxy]carbonyl]amino]methylphenyl]amino]carbonyl]oxy]methyl]-2-(hydroxymethyl)-1,3-propanediylester (9CI)
CAS Number:
85136-70-5
Molecular Formula:
C31H38N2O14
Molecular Weight:
662.6384
IUPAC Name:
[2-(hydroxymethyl)-2-[[3-[[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]-2-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
InChI:
InChI=1S/C31H38N2O14/c1-6-24(36)42-15-30(13-34,16-43-25(37)7-2)19-46-28(40)32-22-11-10-12-23(21(22)5)33-29(41)47-20-31(14-35,17-44-26(38)8-3)18-45-27(39)9-4/h6-12,34-35H,1-4,13-20H2,5H3,(H,32,40)(H,33,41)
InChI Key:
QBNBFMKHKRYEFF-UHFFFAOYSA-N
SMILES:
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)NCc1cccc(c1)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO)CO
EC Number:
285-795-4
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
662.232g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
662.645g/mol
Monoisotopic Mass:
662.232g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
222A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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