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217190-15-3 | (T-4)-[N-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-5-[[5-(4-methoxyphenyl)-2H-pyrrol-2-ylidene-κN]methyl]-2,4-dimethyl-1H-pyrrole-3-propanamidato-κN1]difluoroboron
CAS No: 217190-15-3 Catalog No: AG01ENLV MDL No:
Product Description
Catalog Number:
AG01ENLV
Chemical Name:
(T-4)-[N-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-5-[[5-(4-methoxyphenyl)-2H-pyrrol-2-ylidene-κN]methyl]-2,4-dimethyl-1H-pyrrole-3-propanamidato-κN1]difluoroboron
CAS Number:
217190-15-3
Molecular Formula:
C31H35BF2N4O6
Molecular Weight:
608.4406
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoate
InChI:
InChI=1S/C31H35BF2N4O6/c1-20-25(13-15-28(39)35-18-6-4-5-7-31(42)44-38-29(40)16-17-30(38)41)21(2)36-27(20)19-23-10-14-26(37(23)32(36,33)34)22-8-11-24(43-3)12-9-22/h8-12,14,19H,4-7,13,15-18H2,1-3H3,(H,35,39)
InChI Key:
GRDQURHVJJVDRY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1ccc2n1[B-](F)(F)[N+]1=C(C)C(=C(C1=C2)C)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
608.262g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
608.45g/mol
Monoisotopic Mass:
608.262g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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