PARITAPREVIR DIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C40H43N7O7S.2H2O
Molecular Weight	801.908
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.[H][C@@]12C[C@]1(NC(=O)[C@]3([H])C[C@H](CN3C(=O)[C@H](CCCCCC=C2)NC(=O)C4=CN=C(C)C=N4)OC5=NC6=C(C=CC=C6)C7=C5C=CC=C7)C(=O)NS(=O)(=O)C8CC8

InChI

InChIKey=AWGQIDLXYMGEEH-RHSIAEQTSA-N

InChI=1S/C40H43N7O7S.2H2O/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37;;/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51);2*1H2/b11-5-;;/t25-,26-,32+,34+,40-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	C40H43N7O7S
Molecular Weight	765.877
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:34:17 UTC 2023` Edited by `admin` on `Fri Dec 15 17:34:17 UTC 2023`
Record UNII	HRQ5901O78
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PARITAPREVIR DIHYDRATE

Common Name

English

ABT-450 DIHYDRATE

Code

English

PARITAPREVIR HYDRATE [JAN]

Common Name

English

PARITAPREVIR DIHYDRATE [MI]

Common Name

English

Code System Code Type Description

PUBCHEM

90479564