Danoprevir Sodium

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₃₅H₄₅FN₅NaO₉S

Molecular Weight

753.8 g/mol

InChI Key

GXYYUDQAGCVAGJ-GXLZZWCZSA-M

1 2D Structure

Danoprevir Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide

2.1.2 InChI

InChI=1S/C35H46FN5O9S.Na/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40;/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H3,37,38,39,42,44,45);/q;+1/p-1/b11-7-;/t22-,23-,27-,28+,35-;/m1./s1

2.1.3 InChI Key

GXYYUDQAGCVAGJ-GXLZZWCZSA-M

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)[N-]C1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6.[Na+]

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)[N-][C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6.[Na+]

2.2 Create Date

2013-09-23

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₄₅FN₅NaO₉S
Molecular Weight	753.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	753.28197165 g/mol
Monoisotopic Mass	753.28197165 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1530
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2