14-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione

• ChemBase ID: 110819
• Molecular Formular: C35H61NO12
• Molecular Mass: 687.85834
• Monoisotopic Mass: 687.4193764
• SMILES: COC1CC(OC(C)C1O)OC1C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC2(CO2)C(=O)C(C)C(O)C(C)C(C)OC(=O)C1C
• Canonical SMILES: COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C(=O)C3(CC(C(C2C)OC2OC(C)CC(C2O)N(C)C)C)CO3)C)OC(C1O)C
• InChI: InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3
• InChIKey: RZPAKFUAFGMUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione
• IUPAC Traditional name: oleandomycin
• Synonyms: OLEANDOMYCIN CHLOROFORM ADDUCT

Database IDs

• CAS Number: 3922-90-5
• PubChem SID: 162096519
• PubChem CID: 4587

CALCULATED PROPERTIES

• Acid pKa: 12.673328
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 0.18664895
• LogD (pH = 7.4): 1.952015
• Log P: 2.9751384
• Molar Refractivity: 173.6925 cm^3
• Polarizability: 70.79451 Å^3
• Polar Surface Area: 165.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216462

MP Biomedicals Rare Chemical collection