SURUGATOXIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H26BrN5O13
Molecular Weight	684.404
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@]1(O)C(=O)N2C3=C(NC[C@]2(O)[C@@H](C(=O)O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]4O)[C@@]15C(=O)NC6=C5C=CC(Br)=C6)NC(=O)NC3=O

InChI

InChIKey=BYUCWVNHAZPTMA-CRUFWYLASA-N

InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/t10-,11-,12-,13+,14-,15-,16-,23+,24+,25+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H26BrN5O13
Molecular Weight	684.404
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:53:48 UTC 2023` Edited by `admin` on `Sat Dec 16 10:53:48 UTC 2023`
Record UNII	TC4003XY6D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SURUGATOXIN

Common Name

English

NSC-254240

Code

English

D-MYO-INOSITOL, 4-((3S,6'AR,7'S,9'R)-6-BROMO-1,1',2,2',3',4',5',6',6'A,7',9',10'-DODECAHYDRO-6'A,9'-DIHYDROXY-9'-METHYL-1',2,3',10'-TETRAOXOSPIRO(3H-INDOLE-3,8'-(8H)PYRIDO(1,2-F)PTERIDINE)-7'-CARBOXYLATE)

Systematic Name

English

D-MYO-INOSITOL, 4-(6-BROMO-1,1',2,2',3',4',5',6',6'A,7',9',10'-DODECAHYDRO-6'A,9'-DIHYDROXY-9'-METHYL-1',2,3',10'-TETRAOXOSPIRO(3H-INDOLE-3,8'-(8H)PYRIDO(1,2-F)PTERIDINE)-7'-CARBOXYLATE), (6'AS-(6'A.ALPHA.,7'.ALPHA.,8'.ALPHA.,9'.ALPHA.))-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID30961332