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Home > Nitro Compounds > 73413-78-2
73413-78-2 | N-(7-Nitrobenzofurazan-4-yl)phallacidin
CAS No: 73413-78-2 Catalog No: AG005E45 MDL No:
Product Description
Catalog Number:
AG005E45
Chemical Name:
N-(7-Nitrobenzofurazan-4-yl)phallacidin
CAS Number:
73413-78-2
Molecular Formula:
C45H57N13O15S
Molecular Weight:
1052.0772
IUPAC Name:
2-[28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxy-N-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide
InChI:
InChI=1S/C45H57N13O15S/c1-19(2)31-40(66)54-34(35(61)42(68)47-12-11-46-25-9-10-29(58(71)72)33-32(25)55-73-56-33)41(67)51-28-17-74-43-23(22-7-5-6-8-24(22)52-43)14-26(37(63)50-27(38(64)53-31)15-45(4,70)18-59)49-36(62)20(3)48-39(65)30-13-21(60)16-57(30)44(28)69/h5-10,19-21,26-28,30-31,34-35,46,52,59-61,70H,11-18H2,1-4H3,(H,47,68)(H,48,65)(H,49,62)(H,50,63)(H,51,67)(H,53,64)(H,54,66)
InChI Key:
VLODDNGPYAXAPW-UHFFFAOYSA-N
SMILES:
OCC(CC1NC(=O)C2NC(=O)C(C)NC(=O)C3CC(CN3C(=O)C(CSc3c(C2)c2ccccc2[nH]3)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C(=O)NCCNc1ccc(c2c1non2)[N+](=O)[O-])O)O)(O)C
Properties
Complexity:
2130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1051.382g/mol
Formal Charge:
0
Heavy Atom Count:
74
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
13
Isotope Atom Count:
0
Molecular Weight:
1052.087g/mol
Monoisotopic Mass:
1051.382g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
443A^2
Undefined Atom Stereocenter Count:
10
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
Literature
| Title | Journal |
|---|---|
| Alterations of neutrophil f-actin kinetics by tobacco smoke: implications for periodontal diseases. | Journal of periodontal research 20020801 |
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