LEDIPASVIR ACETONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C49H54F2N8O6.C3H6O
Molecular Weight	947.079
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)=O.COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C=C(C=C6)C7=CC=C8N=C(NC8=C7)[C@@H]9[C@H]%10CC[C@H](C%10)N9C(=O)[C@@H](NC(=O)OC)C(C)C)C5(F)F

InChI

InChIKey=FJPWYOHJVGOKNZ-NDANSHMASA-N

InChI=1S/C49H54F2N8O6.C3H6O/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;1-3(2)4/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);1-2H3/t29-,30+,38-,39-,40-,41-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C3H6O
Molecular Weight	58.0791
Charge	0
Count

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

Molecular Formula	C49H54F2N8O6
Molecular Weight	888.9999
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:30:39 UTC 2023` Edited by `admin` on `Sat Dec 16 18:30:39 UTC 2023`
Record UNII	3J78ET35HX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

LEDIPASVIR ACETONE

Common Name

English

CARBAMIC ACID, N-((1S)-1-(((6S)-6-(5-(9,9-DIFLUORO-7-(2-((1R,3S,4S)-2-((2S)-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-AZABICYCLO(2.2.1)HEPT-3-YL)-1H-BENZIMIDAZOL-6-YL)-9H-FLUOREN-2-YL)-1H-IMIDAZOL-2-YL)-5-AZASPIRO(2.4)HEPT-5-YL)CARBONYL)-2-METHYL

Systematic Name

English

Code System Code Type Description

SMS_ID

300000001120

Created by admin on Sat Dec 16 18:30:39 UTC 2023 , Edited by admin on Sat Dec 16 18:30:39 UTC 2023

PRIMARY

FDA UNII

3J78ET35HX

Created by admin on Sat Dec 16 18:30:39 UTC 2023 , Edited by admin on Sat Dec 16 18:30:39 UTC 2023

PRIMARY

CAS

1441674-54-9

Created by admin on Sat Dec 16 18:30:39 UTC 2023 , Edited by admin on Sat Dec 16 18:30:39 UTC 2023

PRIMARY

PUBCHEM

78357793

Created by admin on Sat Dec 16 18:30:39 UTC 2023 , Edited by admin on Sat Dec 16 18:30:39 UTC 2023

PRIMARY

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