6-{[4-(dimethylamino)-5-hydroxy-6-{[10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

• ChemBase ID: 104371
• Molecular Formular: C41H67NO15
• Molecular Mass: 813.96838
• Monoisotopic Mass: 813.45107045
• SMILES: CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C\C(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(C2O)N(C)C)C1OC
• Canonical SMILES: O=CCC1CC(C)C(O)/C=C\C=C\CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)OC(=O)CC)OC)OC(=O)CC)C
• InChI: InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3
• InChIKey: DMUAPQTXSSNEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(dimethylamino)-5-hydroxy-6-{[10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate
• IUPAC Traditional name: 6-{[4-(dimethylamino)-5-hydroxy-6-{[10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate
• Synonyms: Leucomycin V 3,4^B-dipropionate; MIDECAMYCIN

Database IDs

• CAS Number: 35457-80-8
• EC Number: 252-578-0
• PubChem SID: 162091585
• PubChem CID: 6278729

CALCULATED PROPERTIES

• Acid pKa: 12.6682625
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 0.82099307
• LogD (pH = 7.4): 2.5699298
• Log P: 3.1853242
• Molar Refractivity: 206.5108 cm^3
• Polarizability: 82.96867 Å^3
• Polar Surface Area: 206.05 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: OH4730600

DETAILS

MP Biomedicals - 02155716

(Leucomycin V 3,4B-dipropionate) From Streptomyces mycarofaciens