CAS 40957-92-4|2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6'a,7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-ca...

General Information

Structure

Molecular Formula

C₂₅H₂₆BrN₅O₁₃

Molecular Mass

684.40364

Exact Mass

683.07104792

Charge

InChI

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)

InChIKey

BYUCWVNHAZPTMA-UHFFFAOYSA-N

Canonic Smiles

O=C(C1C2(O)CNc3c(N2C(=O)C(C21C(=O)Nc1c2ccc(c1)Br)(C)O)c(=O)[nH]c(=O)[nH]3)OC1C(O)C(O)C(C(C1O)O)O

Isomeric Smiles

CC1(C(=O)N2c3c(NCC2(C(C21c1c(cc(cc1)Br)NC2=O)C(=O)OC1C(C(C(C(C1O)O)O)O)O)O)[nH]c(=O)[nH]c3=O)O

Calculated Properties

JChem

Acid pKa

8.862754

H Acceptors

H Donor

LogD (pH = 5.5)

-4.2746673

LogD (pH = 7.4)

-4.2887173

Log P

-4.2741704

Molar Refractivity

153.4083

Polarizability

56.157486

Polar Surface Area

287.55

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6'a,7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate

IUPAC Traditional name

surugatoxin

Synonyms

Surugatoxin

Names and Identifiers

Registration numbers

Wikipedia Title

Surugatoxin

Chemspider ID

10472966

PubChem CID

303461713870821