methyl 4-({[(3S)-14-{[4-(methoxycarbonyl)phenyl]methoxy}-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}methyl)benzoate

• ChemBase ID: 213500
• Molecular Formular: C36H38O9
• Molecular Mass: 614.68152
• Monoisotopic Mass: 614.2515828
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccc(C(=O)OC)cc1)OCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(OCc2ccc(cc2)C(=O)OC)c2c(c1)/C=C/CCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C36H38O9/c1-24-8-7-11-30(37)10-6-4-5-9-29-20-31(43-22-25-12-16-27(17-13-25)34(38)41-2)21-32(33(29)36(40)45-24)44-23-26-14-18-28(19-15-26)35(39)42-3/h5,9,12-21,24H,4,6-8,10-11,22-23H2,1-3H3/b9-5+/t24-/m0/s1
• InChIKey: LTZQLWAKDPYGCC-LUAJHVPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3S)-14-{[4-(methoxycarbonyl)phenyl]methoxy}-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(3S)-14-{[4-(methoxycarbonyl)phenyl]methoxy}-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-16-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164269410
• PubChem CID: 24280825

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.4718537
• LogD (pH = 7.4): 7.4718537
• Log P: 7.4718537
• Molar Refractivity: 170.5799 cm^3
• Polarizability: 65.40682 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds