CAS 1476-53-5|Albamycin|Cathomycin sodium|sodium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)...

General Information

Structure

Molecular Formula

C₃₁H₃₅N₂NaO₁₁

Molecular Mass

634.60617

Exact Mass

634.21385423

Charge

InChI

InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1

InChIKey

WWPRGAYLRGSOSU-UHFFFAOYSA-M

Canonic Smiles

COC1C(OC(=O)N)C(O)C(OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)[O-].[Na+]

Isomeric Smiles

[Na+].COC1C(OC(=O)N)C(O)C(Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c([O-])cc2)c(=O)o3)OC1(C)C

Calculated Properties

JChem

Acid pKa

6.9646654

H Acceptors

H Donor

LogD (pH = 5.5)

3.249165

LogD (pH = 7.4)

2.6537719

Log P

3.263811

Molar Refractivity

168.7945

Polarizability

60.387146

Polar Surface Area

198.93

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

AlbamycinCathomycin sodiumNOVOBIOCIN

IUPAC name

sodium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzen-1-olate

IUPAC Traditional name

potassium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxochromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzenolate

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

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Properties