PECTENOTOXIN 3

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C47H68O15
Molecular Weight	873.0338
Optical Activity	UNSPECIFIED
Defined Stereocenters	19 / 19
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12CC[C@@]3(CCC[C@]([H])(O3)[C@@H](C)C(=O)O[C@]4([H])C[C@]([H])(O[C@]4([H])\C=C\C(C)=C\[C@H](C)C[C@@]5(C)CC[C@@]([H])(O5)[C@@]67CC[C@@](C[C@@]([H])(O6)[C@@]8([H])O[C@](C)(CC8=O)[C@H]1O)(O7)C=O)[C@@]9(O)OCC[C@@H](C)[C@H]9O)O2

InChI

InChIKey=BFHAYPLBUQVNNJ-VWTMXFPPSA-N

InChI=1S/C47H68O15/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/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/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	C47H68O15
Molecular Weight	873.0338
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 `Sat Dec 16 18:56:13 GMT 2023` Edited by `admin` on `Sat Dec 16 18:56:13 GMT 2023`
Record UNII	JGH274AT84
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PECTENOTOXIN 3

Common Name

English

7,11:11,14:16,19:20,25:22,25:26,29-Hexaepoxy-12H-furo[3,2-b]oxacyclotetratriacontin-22(13H)-carboxaldehyde, 2,3,3a,5,6,7,8,9,10,14,15,16,17,18,19,20,21,23,24,26,27,28,29,30,31,35a-hexacosahydro-15-hydroxy-6,16,29,31,33-pentamethyl-5,18-dioxo-2-[(2S,3R,4R

Systematic Name

English

Code System Code Type Description

PUBCHEM

6442166

Created by admin on Sat Dec 16 18:56:13 GMT 2023 , Edited by admin on Sat Dec 16 18:56:13 GMT 2023

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CAS

97560-25-3

Created by admin on Sat Dec 16 18:56:13 GMT 2023 , Edited by admin on Sat Dec 16 18:56:13 GMT 2023

PRIMARY

FDA UNII

JGH274AT84

Created by admin on Sat Dec 16 18:56:13 GMT 2023 , Edited by admin on Sat Dec 16 18:56:13 GMT 2023

PRIMARY

EPA CompTox

DTXSID30893720

Created by admin on Sat Dec 16 18:56:13 GMT 2023 , Edited by admin on Sat Dec 16 18:56:13 GMT 2023

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