22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

• ChemBase ID: 104526
• Molecular Formular: C33H47NO13
• Molecular Mass: 665.72518
• Monoisotopic Mass: 665.30474057
• SMILES: CC1C/C=C/C=C\C=C\C=C\C(CC2OC(O)(CC(O)CC3OC3/C=C/C(=O)O1)CC(O)C2C(=O)O)OC1OC(C)C(O)C(N)C1O
• Canonical SMILES: CC1C/C=C/C=C\C=C\C=C\C(OC2OC(C)C(C(C2O)N)O)CC2OC(CC(CC3C(/C=C/C(=O)O1)O3)O)(O)CC(C2C(=O)O)O
• InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)
• InChIKey: NCXMLFZGDNKEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• IUPAC Traditional name: 22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• Synonyms: Antibiotic A-5283; Mycophyt; Natacyn; Pimafucin; Tennecetin; PIMARICIN 2.5% AQUEOUS SUSPENSION

Database IDs

• CAS Number: 7681-93-8
• EC Number: 231-683-5
• PubChem SID: 162091076
• PubChem CID: 57501504

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.6976327
• LogD (pH = 7.4): -1.70116
• Log P: -1.6949131
• Molar Refractivity: 169.8826 cm^3
• Polarizability: 66.246475 Å^3
• Polar Surface Area: 230.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 3.5797393
• H Acceptors: 13
• H Donor: 7

PROPERTIES

Physical Property

• Density: 1.020 g/ml

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: TK3325000

Product Information

• Grade: USP

DETAILS

MP Biomedicals - 02156254

2.5% aqueous suspension.