CAS 76455-82-8|6-bromo-5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid|4-BROMO-CALCIUM IONOPHOR...

General Information

Structure

Molecular Formula

C₂₉H₃₆BrN₃O₆

Molecular Mass

602.51664

Exact Mass

601.17874789

Charge

InChI

InChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)19-7-6-10-32-19)38-20(14)13-22-33-25-21(37-22)12-18(30)24(31-5)23(25)28(35)36/h6-7,10,12,14-17,20,27,31-32H,8-9,11,13H2,1-5H3,(H,35,36)

InChIKey

LDXQFZZGVTWFCF-UHFFFAOYSA-N

Canonic Smiles

CNc1c(Br)cc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)c1ccc[nH]1)C

Isomeric Smiles

CNc1c(C(=O)O)c2c(oc(CC3OC4(CCC3C)OC(C(C)CC4C)C(C)C(=O)c3ccc[nH]3)n2)cc1Br

Calculated Properties

JChem

Acid pKa

0.6309237

H Acceptors

H Donor

LogD (pH = 5.5)

3.3317478

LogD (pH = 7.4)

2.6449296

Log P

5.6139774

Molar Refractivity

150.2948

Polarizability

58.61695

Polar Surface Area

126.68

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

6-bromo-5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

Synonyms

4-BROMO-CALCIUM IONOPHORE A23187 FREE ACID

IUPAC Traditional name

6-bromo-5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

76455-82-8

PubChem CID

5047377

PubChem SID

162087658

Registration numbers

Properties

Physical Property

Melting Point