PUDEXACIANINIUM

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C135H197N4O73
Molecular Weight	3043.9917
Optical Activity	UNSPECIFIED
Defined Stereocenters	70 / 70
E/Z Centers	3
Charge	1

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12O[C@H](CO)[C@@]([H])(O[C@@]3([H])O[C@H](CO)[C@@]([H])(O[C@@]4([H])O[C@H](CO)[C@@]([H])(O[C@@]5([H])O[C@H](CO)[C@@]([H])(O[C@@]6([H])O[C@H](CO)[C@@]([H])(O[C@@]7([H])O[C@H](CO)[C@@]([H])(O[C@@]8([H])O[C@H](CO)[C@@]([H])(O1)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](OCCCNC(=O)CC[N+]9=C(\C=C\C%10=C(OC)C(CCC%10)=C\C=C%11\N(CCC(=O)NCCCO[C@@H]%12[C@@H](O)[C@]%13([H])O[C@@]%14([H])O[C@H](CO)[C@@]([H])(O[C@@]%15([H])O[C@H](CO)[C@@]([H])(O[C@@]%16([H])O[C@H](CO)[C@@]([H])(O[C@@]%17([H])O[C@H](CO)[C@@]([H])(O[C@@]%18([H])O[C@H](CO)[C@@]([H])(O[C@@]%19([H])O[C@H](CO)[C@@]([H])(O[C@@]%12([H])O[C@@H]%13CO)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)C%20=C(C%21=C(C=CC=C%21)C=C%20)C%11(C)C)C(C)(C)C%22=C9C=CC%23=C%22C=CC=C%23)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O

InChI

InChIKey=YTSRTYDSGUUGAS-ZKNIEEHQSA-O

InChI=1S/C135H196N4O73/c1-134(2)71(138(55-23-19-49-13-6-8-17-53(49)75(55)134)31-27-73(154)136-29-11-33-183-118-102(181)132-197-70(48-153)117(118)212-131-100(179)87(166)113(66(44-149)196-131)208-127-96(175)83(162)109(62(40-145)192-127)204-123-92(171)79(158)105(58(36-141)188-123)200-120-89(168)78(157)106(59(37-142)185-120)201-124-93(172)82(161)110(63(41-146)189-124)205-128-97(176)86(165)114(209-132)67(45-150)193-128)25-21-51-15-10-16-52(103(51)182-5)22-26-72-135(3,4)76-54-18-9-7-14-50(54)20-24-56(76)139(72)32-28-74(155)137-30-12-34-184-119-101(180)116-69(47-152)198-133(119)211-115-68(46-151)195-129(99(178)88(115)167)207-111-64(42-147)191-125(95(174)84(111)163)203-107-60(38-143)187-121(91(170)80(107)159)199-104-57(35-140)186-122(90(169)77(104)156)202-108-61(39-144)190-126(94(173)81(108)160)206-112-65(43-148)194-130(210-116)98(177)85(112)164/h6-9,13-14,17-26,57-70,77-102,104-133,140-153,156-181H,10-12,15-16,27-48H2,1-5H3,(H-,136,137,154,155)/p+1/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C135H196N4O73
Molecular Weight	3042.9837
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	70 / 70
E/Z Centers	3
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:02:30 GMT 2023` Edited by `admin` on `Sat Dec 16 15:02:30 GMT 2023`
Record UNII	8L74RU1KOY
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PUDEXACIANINIUM

Common Name

English

.BETA.-CYCLODEXTRIN, 2A-O-(3-AMINOPROPYL)-, DIAMIDE WITH 3-(2-CARBOXYETHYL)-2-(2-(3-(2-(3-(2-CARBOXYETHYL)-1,3-DIHYDRO-1,1-DIMETHYL-2H-BENZ(E)INDOL-2-YLIDIENE)ETHYLIDENE)-2-METHOXY-1-CYCLOHEXEN-1-YL)ETHYLENE)-1,1-DIMETHYL-1H-BENZ(E)INDOLIUM ION

Systematic Name

English

ASP-5354

Code

English

ASP5354

Code

English

PUDEXACIANINIUM ION

Common Name

English

3-(3-((3-(CYCLOMALTOHEPTAOS-21-O-YL)PROPYL)AMINO)-3-OXOPROPYL)-2-((1E)-2-((3E)-3-((2E)-2-(3-(3-((3-(CYCLOMALTOHEPTAOS-21-O-YL)PROPYL)AMINO)-3-OXOPROPYL)-1,1-DIMETHYL-1,3-DIHYDRO-2H-BENZO(E)INDOL-2-YLIDENE)ETHYLIDENE)-2-METHOXYCYCLOHEX-1-EN-1-YL)ETHEN-1-Y

Systematic Name

English

Code System Code Type Description

PUBCHEM

145996612

Created by admin on Sat Dec 16 15:02:30 GMT 2023 , Edited by admin on Sat Dec 16 15:02:30 GMT 2023

PRIMARY

NCI_THESAURUS

C189809

Created by admin on Sat Dec 16 15:02:30 GMT 2023 , Edited by admin on Sat Dec 16 15:02:30 GMT 2023

PRIMARY

FDA UNII

8L74RU1KOY

Created by admin on Sat Dec 16 15:02:30 GMT 2023 , Edited by admin on Sat Dec 16 15:02:30 GMT 2023

PRIMARY

CAS

2243793-21-5

Created by admin on Sat Dec 16 15:02:30 GMT 2023 , Edited by admin on Sat Dec 16 15:02:30 GMT 2023

PRIMARY

Related Record Type Details


					8L74RU1KOY

PUDEXACIANINIUM

ACTIVE MOIETY