PECTENOTOXIN 4

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C47H70O15
Molecular Weight	875.0497
Optical Activity	UNSPECIFIED
Defined Stereocenters	19 / 19
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H]1CCO[C@](O)([C@@H]2C[C@H]3OC(=O)[C@H](C)[C@@H]4CCC[C@]5(CC[C@H](O5)[C@H](O)[C@@]6(C)CC(=O)[C@H](O6)[C@H]7C[C@]8(CO)CC[C@@](O8)(O7)[C@H]9CC[C@](C)(C[C@@H](C)\C=C(C)\C=C\[C@H]3O2)O9)O4)[C@@H]1O

InChI

InChIKey=KJWMGLBVDNMNQW-BCHNQXPQSA-N

InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45-,46-,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C47H70O15
Molecular Weight	875.0497
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	19 / 19
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 11:27:40 GMT 2025` Edited by `admin` on `Wed Apr 02 11:27:40 GMT 2025`
Record UNII	6K4C6V4QST
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PECTENOTOXIN 4

Common Name

English

PECTENOTOXIN-4

Preferred Name

English

7,11:11,14:16,19:20,25:22,25:26,29-HEXAEPOXY-12H-FURO(3,2-B)OXACYCLOTETRATRIACONTIN-5,18(6H,13H)-DIONE, 2,3,3A,7,8,9,10,14,15,16,17,19,20,21,22,23,24,26,27,28,29,30,31,35A-TETRACOSAHYDRO-15-HYDROXY-22-(HYDROXYMETHYL)-6,16,29,31,33-PENTAMETHYL-2-((2S,3R,4

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID20893719

Created by admin on Wed Apr 02 11:27:40 GMT 2025 , Edited by admin on Wed Apr 02 11:27:40 GMT 2025

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CAS

97560-26-4

Created by admin on Wed Apr 02 11:27:40 GMT 2025 , Edited by admin on Wed Apr 02 11:27:40 GMT 2025

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FDA UNII

6K4C6V4QST

Created by admin on Wed Apr 02 11:27:40 GMT 2025 , Edited by admin on Wed Apr 02 11:27:40 GMT 2025

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PUBCHEM

6442167

Created by admin on Wed Apr 02 11:27:40 GMT 2025 , Edited by admin on Wed Apr 02 11:27:40 GMT 2025

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