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

• ChemBase ID: 104444
• Molecular Formular: C31H35N2NaO11
• Molecular Mass: 634.60617
• Monoisotopic Mass: 634.21385423
• 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
• Canonical 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+]
• 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

NAMES AND DATABASE IDS

Names

• 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
• Synonyms: Albamycin; Cathomycin sodium; NOVOBIOCIN

Database IDs

• CAS Number: 1476-53-5
• EC Number: 216-023-6
• PubChem SID: 162091051
• PubChem CID: 54730021

CALCULATED PROPERTIES

• Acid pKa: 6.9646654
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 3.249165
• LogD (pH = 7.4): 2.6537719
• Log P: 3.263811
• Molar Refractivity: 168.7945 cm^3
• Polarizability: 60.387146 Å^3
• Polar Surface Area: 198.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-156°C (dec.)
• Density: 1.3448 g/ml

Safety Information

• Storage Condition: 2-8°C
• RTECS: RD5425000

DETAILS

MP Biomedicals - 02155957

Sodium Salt Potency:~900 μg/mg Crystalline Topoisomerase II inhibitor