Tunnistetiedot

Simeprevir

Ei ilmoitettu · C38H47N5O7S2

01Tunnistetiedot

Lazychem IDLC-63570
CAS RNEi ilmoitettu
PubChem CID24873435
Molecular formulaC38H47N5O7S2
Molecular weight749.9 g/mol
IUPAC name(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-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-carboxamide
InChIKeyJTZZSQYMACOLNN-VDWJNHBNSA-N

02Rakenne ja stereokemia

2D structurePubChem CID 24873435
Two-dimensional chemical structure of Simeprevir
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 7 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Ring count7
Secondary amines0
Tertiary amines0
SMILESCC1=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)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC
InChIEi ilmoitettu

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Tila Intiassa

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nimet ja suhteet

API ja emolääke

Ei ilmoitettu

Nimet ja suhteet

    Epäpuhtaudet ja lähiyhdisteet

      06Lähteet