CIGUATOXIN-2

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C60H86O18
Molecular Weight	1095.314
Optical Activity	UNSPECIFIED
Defined Stereocenters	32 / 32
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])[C@@H](C)[C@H](O)[C@]%11([H])O[C@@]%12(CCCO%12)[C@@H](C)[C@H](C)[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=CC[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@H](O)[C@@]%13([H])O[C@@H](\C=C\[C@H](O)CO)C=CC[C@]%13([H])O2

InChI

InChIKey=RWSYPPRKMNWNII-VYQNUHOXSA-N

InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14+/t29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C60H86O18
Molecular Weight	1095.314
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	32 / 32
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:13:52 GMT 2023` Edited by `admin` on `Sat Dec 16 11:13:52 GMT 2023`
Record UNII	9FEM1MON3P
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CIGUATOXIN-2

Common Name

English

52-EPI-54-DEOXYCIGUATOXIN

Common Name

English

CTX-2

Common Name

English

PACIFIC CIGUATOXIN 2

Common Name

English

CIGUATOXIN 2A2

Common Name

English

CTX-2 [MI]

Common Name

English

CIGUATOXIN CTX 2

Common Name

English

Code System Code Type Description

FDA UNII

9FEM1MON3P