16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

• ChemBase ID: 105258
• Molecular Formular: C35H58O9
• Molecular Mass: 622.82962
• Monoisotopic Mass: 622.40808344
• SMILES: COC1/C=C\C=C(/C)\CC(C)C(O)C(C)/C=C(\C)/C=C(/OC)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C
• Canonical SMILES: COC1/C=C\C=C(/C)\CC(C)C(O)C(/C=C(/C=C(\C(=O)OC1C(C(C(C1(O)CC(O)C(C(O1)C(C)C)C)C)O)C)/OC)\C)C
• InChI: InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3
• InChIKey: XDHNQDDQEHDUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• IUPAC Traditional name: 16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• Synonyms: BAFILOMYCIN A1

Database IDs

• CAS Number: 88899-55-2
• PubChem SID: 162093827
• PubChem CID: 71299752

CALCULATED PROPERTIES

• Acid pKa: 11.689453
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 5.0815225
• LogD (pH = 7.4): 5.0815005
• Log P: 5.081523
• Molar Refractivity: 174.5282 cm^3
• Polarizability: 68.10323 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Protect from light

Product Information

• Purity: ~90%

DETAILS

MP Biomedicals - 02159555

From Streptomyces griseus Purity: ~90% ATPase inhibitor.