Danoprevir

CAT: 1596-AR-D05881-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D05881-04Size:100 Units

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CAS Number

850876-88-9

Chemical Information

Danoprevir

Danoprevir is a keratan 6'-sulfate and an azamacrocycle.

CAS Number	850876-88-9
PubChem CID	11285588
IUPAC Name	[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Molecular Formula	C35H46FN5O9S
Molecular Weight	731.8
XLogP	3.3
Topological Polar Surface Area	189
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	51
Formal Charge	0
Complexity	1530

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

InChI

InChI=1S/C35H46FN5O9S/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,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1

InChIKey

ZVTDLPBHTSMEJZ-JSZLBQEHSA-N

Chemical Structure

2D Structure

CAS: 850876-88-9

CID: 11285588

Formula: C35H46FN5O9S

MW: 731.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	731.8
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	731.30002740
Monoisotopic Mass	731.30002740
Topological Polar Surface Area	189 Å²
Heavy Atom Count	51
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	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
B2184-1	Danoprevir

Danoprevir

Chemical Information

Alternative Products

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