EP-42675

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C79H117N7O56S7.8Na
Molecular Weight	2469.161
Optical Activity	UNSPECIFIED
Defined Stereocenters	27 / 27
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@]5(O[C@H]1[C@H](OC)[C@@H](OC)[C@]([H])(O[C@@H]2[C@@H](COS([O-])(=O)=O)O[C@H](O[C@@]3([H])[C@H](OC)[C@@H](OC)[C@H](O[C@]4([H])[C@@H](COS([O-])(=O)=O)O[C@H](OC)[C@H](OS([O-])(=O)=O)[C@H]4OC)O[C@H]3C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@@H](OCCOCCOCCOCCNC(=O)CCCNC(=O)C[C@H](NS(=O)(=O)C6=C(C)C(C)=C(OC)C=C6C)C(=O)N[C@H](CC7=CC=C(C=C7)C(N)=N)C(=O)N8CCCCC8)[C@H](OC)[C@H]5OC

InChI

InChIKey=DFRCPVPOZMLZGH-KIDSDGJESA-F

InChI=1S/C79H125N7O56S7.8Na/c1-39-33-46(115-4)40(2)41(3)69(39)143(95,96)85-44(71(89)84-45(72(90)86-24-14-13-15-25-86)34-42-18-20-43(21-19-42)70(80)81)35-51(88)82-22-16-17-50(87)83-23-26-124-27-28-125-29-30-126-31-32-127-52-47(36-128-144(97,98)99)132-76(64(120-9)55(52)116-5)136-59-57(118-7)66(122-11)78(139-62(59)73(91)92)135-54-49(38-130-146(103,104)105)133-79(68(142-149(112,113)114)61(54)140-147(106,107)108)137-60-58(119-8)65(121-10)77(138-63(60)74(93)94)134-53-48(37-129-145(100,101)102)131-75(123-12)67(56(53)117-6)141-148(109,110)111;;;;;;;;/h18-21,33,44-45,47-49,52-68,75-79,85H,13-17,22-32,34-38H2,1-12H3,(H3,80,81)(H,82,88)(H,83,87)(H,84,89)(H,91,92)(H,93,94)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114);;;;;;;;/q;8*+1/p-8/t44-,45+,47+,48+,49+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,75-,76+,77+,78+,79+;;;;;;;;/m0......../s1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

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

Molecular Formula	C79H117N7O56S7
Molecular Weight	2285.243
Charge	-8
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	27 / 27
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 12:02:16 GMT 2023` Edited by `admin` on `Sat Dec 16 12:02:16 GMT 2023`
Record UNII	DUM42I2BVP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

EP-42675

Code

English

(2S,3S,4S,5R,6R)-3-((2R,3R,4S,5R,6R)-5-(2-(2-(2-(2-(4-(((3S)-4-(((1R)-1-((4-CARBAMIMIDOYLPHENYL)METHYL)-2-OXO-2-(1-PIPERIDYL)ETHYL)AMINO)-3-((4-METHOXY-2,3,6-TRIMETHYL-PHENYL)SULFONYLAMINO)-4-OXO-BUTANOYL)AMINO)BUTANOYLAMINO)ETHOXY)ETHOXY)ETHOXY)ETHOXY)-

Systematic Name

English

ORG-42675

Code

English

.ALPHA.-D-GLUCOPYRANOSIDE, METHYL O-4-O-((20S,23R)-23-((4-(AMINOIMINOMETHYL)PHENYL)METHYL)-20-(((4-METHOXY-2,3,6-TRIMETHYLPHENYL)SULFONYL)AMINO)-13,18,21,24-TETRAOXO-24-(1-PIPERIDINYL)-3,6,9-TRIOXA-12,17,22-TRIAZATETRACOS-1-YL)-2,3-DI-O-METHYL-6-O-SULFO-

Systematic Name

English

Code System Code Type Description

FDA UNII

DUM42I2BVP