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Home > Nitro Compounds > 1009832-82-9
1009832-82-9 | 6-O-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-2,3-O-(1-methylethylidene)-D-myo-Inositol1,4,5-tris[bis[(1-oxopropoxy)methyl]phosphate]
CAS No: 1009832-82-9 Catalog No: AG01ENJU MDL No:
Product Description
Catalog Number:
AG01ENJU
Chemical Name:
6-O-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-2,3-O-(1-methylethylidene)-D-myo-Inositol1,4,5-tris[bis[(1-oxopropoxy)methyl]phosphate]
CAS Number:
1009832-82-9
Molecular Formula:
C42H64NO31P3
Molecular Weight:
1171.8669
IUPAC Name:
[[(3aR,4S,5S,6R,7R,7aS)-6,7-bis[bis(propanoyloxymethoxy)phosphoryloxy]-5-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
InChI:
InChI=1S/C42H64NO31P3/c1-11-30(44)58-20-64-75(52,65-21-59-31(45)12-2)72-39-36(57-19-26-17-28(55-9)29(56-10)18-27(26)43(50)51)40(73-76(53,66-22-60-32(46)13-3)67-23-61-33(47)14-4)41(38-37(39)70-42(7,8)71-38)74-77(54,68-24-62-34(48)15-5)69-25-63-35(49)16-6/h17-18,36-41H,11-16,19-25H2,1-10H3/t36-,37+,38-,39-,40+,41+/m0/s1
InChI Key:
FNWIHZJMPHUCAI-RJQNPCEJSA-N
SMILES:
CCC(=O)OCOP(=O)(O[C@@H]1[C@@H](OCc2cc(OC)c(cc2[N+](=O)[O-])OC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]2[C@@H]([C@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC)OC(O2)(C)C)OCOC(=O)CC
Properties
Complexity:
2010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
1171.268g/mol
Formal Charge:
0
Heavy Atom Count:
77
Hydrogen Bond Acceptor Count:
31
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1171.871g/mol
Monoisotopic Mass:
1171.268g/mol
Rotatable Bond Count:
41
Topological Polar Surface Area:
384A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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