Opadotin bistrifluoroacetate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C47H82N6O12.2C2HF3O2
Molecular Weight	1151.2337
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Opadotin bistrifluoroacetate

Structure Search

SMILES

OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCON)C(C)C

InChI

InChIKey=FDBPFIJQKSNPJU-FHTLEIJJSA-N

InChI=1S/C47H82N6O12.2C2HF3O2/c1-12-33(6)42(52(9)46(57)40(31(2)3)50-45(56)41(32(4)5)51(8)21-22-62-23-24-63-25-26-64-27-28-65-48)38(60-10)30-39(54)53-20-16-19-37(53)43(61-11)34(7)44(55)49-36(47(58)59)29-35-17-14-13-15-18-35;2*3-2(4,5)1(6)7/h13-15,17-18,31-34,36-38,40-43H,12,16,19-30,48H2,1-11H3,(H,49,55)(H,50,56)(H,58,59);2*(H,6,7)/t33-,34+,36-,37-,38+,40-,41-,42-,43+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C2HF3O2
Molecular Weight	114.0233
Charge	0
Count

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

Molecular Formula	C47H82N6O12
Molecular Weight	923.187
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:19:50 UTC 2023` Edited by `admin` on `Sat Dec 16 14:19:50 UTC 2023`
Record UNII	8HMJ6PB56B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Opadotin bistrifluoroacetate

Common Name

English

AS269 DI-TRIFLUOROACETATE

Code

English

L-Phenylalanine, N-[2-[2-[2-[2-(aminooxy)ethoxy]ethoxy]ethoxy]ethyl]-N-methyl-L-valyl-L-valyl-(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl-(αR,βR,2S)-β-methoxy-α-methyl-2-pyrrolidinepropanoyl-, 2,2,2-trifluoroacetate (1:2)

Systematic Name

English

AS-269 DITRIFLUOROACETATE

Code

English

AMBERSTATIN DI-TRIFLUOROACETATE

Brand Name

English

Code System Code Type Description

PUBCHEM

167713249

Created by admin on Sat Dec 16 14:19:50 UTC 2023 , Edited by admin on Sat Dec 16 14:19:50 UTC 2023

PRIMARY

CAS

2364345-05-9

Created by admin on Sat Dec 16 14:19:50 UTC 2023 , Edited by admin on Sat Dec 16 14:19:50 UTC 2023

PRIMARY

FDA UNII

8HMJ6PB56B

Created by admin on Sat Dec 16 14:19:50 UTC 2023 , Edited by admin on Sat Dec 16 14:19:50 UTC 2023

PRIMARY

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