1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

2.1.2 InChI

InChI=1S/C42H57N5O10S/c1-6-27-22-42(27,39(50)46-58(52,53)29-15-16-29)45-37(48)32-19-28-23-47(32)38(49)36(25-12-9-8-10-13-25)44-40(51)56-24-41(3,4)17-11-14-26-18-30-31(20-33(26)54-5)43-35(55-7-2)21-34(30)57-28/h6,18,20-21,25,27-29,32,36H,1,7-17,19,22-24H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t27-,28-,32+,36+,42-/m1/s1

2.1.3 InChI Key

AHPYOCMYPAWXOR-QGJPYHKQSA-N

2.1.4 Canonical SMILES

CCOC1=NC2=C3C=C(CCCC(COC(=O)NC(C(=O)N4CC(CC4C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6CC6)OC3=C1)C7CCCCC7)(C)C)C(=C2)OC

2.1.5 Isomeric SMILES

CCOC1=NC2=C3C=C(CCCC(COC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)OC3=C1)C7CCCCC7)(C)C)C(=C2)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl8205486

2. Chembl2206975

3. Cyclohexyl-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-ethoxy-methoxy-dimethyl-dioxo-[?]carboxamide

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₇N₅O₁₀S
Molecular Weight	824.0 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	823.38261421 g/mol
Monoisotopic Mass	823.38261421 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1650
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AHPYOCMYPAWXOR-QGJPYHKQSA-N

AHPYOCMYPAWXOR-QGJPYHKQSA-N

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