Zopocianine Sodium

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C74H86N7O27S4.7Na
Molecular Weight	1794.694
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	3
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)C4=CC=C(C=C4C3(C)C)S([O-])(=O)=O)=C2OC5=CC=C(C[C@H](NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)CCOCCOCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C=C5)N(CCCCS([O-])(=O)=O)C7=CC=C(C=C17)S([O-])(=O)=O

InChI

InChIKey=ZVQNOBGMXDIMLW-HHKHVMTFSA-G

InChI=1S/C74H93N7O27S4.7Na/c1-73(2)54-45-52(111(100,101)102)23-27-60(54)80(35-8-10-41-109(94,95)96)62(73)29-19-49-15-12-16-50(20-30-63-74(3,4)55-46-53(112(103,104)105)24-28-61(55)81(63)36-9-11-42-110(97,98)99)67(49)108-51-21-17-48(18-22-51)44-59(71(91)92)77-68(86)58(43-47-13-6-5-7-14-47)76-65(83)33-37-106-39-40-107-38-34-75-64(82)31-25-56(69(87)88)78-72(93)79-57(70(89)90)26-32-66(84)85;;;;;;;/h5-7,13-14,17-24,27-30,45-46,56-59H,8-12,15-16,25-26,31-44H2,1-4H3,(H12-,75,76,77,78,79,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105);;;;;;;/q;7*+1/p-7/t56-,57-,58-,59-;;;;;;;/m0......./s1

HIDE SMILES / InChI

Molecular Formula	C74H86N7O27S4
Molecular Weight	1633.765
Charge	-7
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	3
Optical Activity	UNSPECIFIED

Molecular Formula	Na
Molecular Weight	22.98976928
Charge	1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:24:31 GMT 2025` Edited by `admin` on `Wed Apr 02 17:24:31 GMT 2025`
Record UNII	QM8G3PQU2E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Zopocianine Sodium

Official Name

English

OTL-0078 Sodium

Preferred Name

English

OTL78 SODIUM

Code

English

L-Tyrosine, N-[[[(1S)-1,3-dicarboxypropyl]amino]carbonyl]-L-?-glutamyl-3-[2-(2-aminoethoxy)ethoxy]propanoyl-L-phenylalanyl-O-[6-[2-[1,3-dihydro-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobuty

Common Name

English

Heptasodium (2S,5S,20S,24S)-{4-[(6-{(E)-2-[(2E)-3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-1-{(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl]ethenyl}cyclohex-1-en-1-yl)oxy]phenyl}-5-

Common Name

English

ZOPOCIANINE SODIUM [USAN]

Common Name

English

Code System Code Type Description

CAS

2206660-95-7