A-75998 ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C80H104ClN15O14.C2H4O2
Molecular Weight	1595.279
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)C1=CN=CC=C1)NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(Cl)C=C4)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@H](C)C(N)=O

InChI

InChIKey=BMTFCXKYKNXOFT-HXEHGVSZSA-N

InChI=1S/C80H104ClN15O14.C2H4O2/c1-48(2)39-63(73(103)90-62(22-11-12-36-85-49(3)4)80(110)96-38-16-23-68(96)77(107)87-50(5)70(82)100)91-72(102)61(21-10-13-37-86-71(101)58-20-15-35-84-46-58)89-78(108)69(44-53-27-32-60(99)33-28-53)95(7)79(109)67(47-97)94-76(106)66(43-55-17-14-34-83-45-55)93-75(105)65(41-52-25-30-59(81)31-26-52)92-74(104)64(88-51(6)98)42-54-24-29-56-18-8-9-19-57(56)40-54;1-2(3)4/h8-9,14-15,17-20,24-35,40,45-46,48-50,61-69,85,97,99H,10-13,16,21-23,36-39,41-44,47H2,1-7H3,(H2,82,100)(H,86,101)(H,87,107)(H,88,98)(H,89,108)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106);1H3,(H,3,4)/t50-,61-,62+,63+,64-,65-,66-,67+,68+,69+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C2H4O2
Molecular Weight	60.052
Charge	0
Count

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

Molecular Formula	C80H104ClN15O14
Molecular Weight	1535.227
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:42:20 GMT 2023` Edited by `admin` on `Fri Dec 15 15:42:20 GMT 2023`
Record UNII	H9RUJ00LXC
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

A-75998 ACETATE

Code

English

N-ACETYL-3-(2-NAPHTHALENYL)-D-ALANYL-4-CHLORO-D-PHENYLALANYL-3-(3-PYRIDINYL)-D-ALANYL-L-SERYL-N-METHYL-L-TYROSYL-N6-(3-PYRIDINYLCARBONYL)-D-LYSYL-L-LEUCYL-N6-(1-METHYLETHYL)-L-LYSYL-L-PROLYL-D-ALANINAMIDE ACETATE

Systematic Name

English

Code System Code Type Description

CAS

157147-51-8

Created by admin on Fri Dec 15 15:42:20 GMT 2023 , Edited by admin on Fri Dec 15 15:42:20 GMT 2023

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PUBCHEM

16197913

Created by admin on Fri Dec 15 15:42:20 GMT 2023 , Edited by admin on Fri Dec 15 15:42:20 GMT 2023

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FDA UNII

H9RUJ00LXC

Created by admin on Fri Dec 15 15:42:20 GMT 2023 , Edited by admin on Fri Dec 15 15:42:20 GMT 2023

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