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85136-62-5 | 2-Propenoic acid,2-[[[[[3-[[[2,2-bis[[(1-oxo-2-propenyl)oxy]methyl]butoxy]carbonyl]amino]-3,5,5-trimethylcyclohexyl]amino]carbonyl]oxy]methyl]-2-ethyl-1,3-propanediylester (9CI)
CAS No: 85136-62-5 Catalog No: AG004QSR MDL No:
Product Description
Catalog Number:
AG004QSR
Chemical Name:
2-Propenoic acid,2-[[[[[3-[[[2,2-bis[[(1-oxo-2-propenyl)oxy]methyl]butoxy]carbonyl]amino]-3,5,5-trimethylcyclohexyl]amino]carbonyl]oxy]methyl]-2-ethyl-1,3-propanediylester (9CI)
CAS Number:
85136-62-5
Molecular Formula:
C35H52N2O12
Molecular Weight:
692.7936
IUPAC Name:
[2-[[3-[2,2-bis(prop-2-enoyloxymethyl)butoxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
InChI:
InChI=1S/C35H52N2O12/c1-10-26(38)44-19-34(14-5,20-45-27(39)11-2)23-48-30(42)36-25-16-32(7,8)18-33(9,17-25)37-31(43)49-24-35(15-6,21-46-28(40)12-3)22-47-29(41)13-4/h10-13,25H,1-4,14-24H2,5-9H3,(H,36,42)(H,37,43)
InChI Key:
VGWHIXMKBIUOEE-UHFFFAOYSA-N
SMILES:
C=CC(=O)OCC(COC(=O)NC1CC(C)(C)CC(C1)(C)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC)(COC(=O)C=C)CC
EC Number:
285-787-0
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
692.352g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
692.803g/mol
Monoisotopic Mass:
692.352g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
182A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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