1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;cyclopropylsulfonyl-[(1R,4R,6R,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]azanide

2.1.2 InChI

InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24+,27+,28+,38+;/m0./s1

2.1.3 InChI Key

LLXQGDWGCCKOQP-BAPFGCHTSA-M

2.1.4 Canonical SMILES

CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]

2.1.5 Isomeric SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@H]5C[C@]5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Simeprevir Sodium (jan)

2. Olysio (tn)

3. 1241946-89-3

4. D10469

2.3 Create Date

2014-02-14

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₄₆N₅NaO₇S₂
Molecular Weight	771.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	771.27363545 g/mol
Monoisotopic Mass	771.27363545 g/mol
Topological Polar Surface Area	183 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1490
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

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