(3S)-14-(benzyloxy)-16-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 198601
• Molecular Formular: C32H41NO7
• Molecular Mass: 551.67044
• Monoisotopic Mass: 551.28830266
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccccc1)OCC(CN1CCOCC1)O
• Canonical SMILES: OC(CN1CCOCC1)COc1cc(OCc2ccccc2)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
• InChI: InChI=1S/C32H41NO7/c1-24-9-8-14-27(34)13-7-3-6-12-26-19-29(38-22-25-10-4-2-5-11-25)20-30(31(26)32(36)40-24)39-23-28(35)21-33-15-17-37-18-16-33/h2,4-6,10-12,19-20,24,28,35H,3,7-9,13-18,21-23H2,1H3/b12-6+/t24-,28?/m0/s1
• InChIKey: KFWCKUDCAUPUIK-NXAKTBIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14-(benzyloxy)-16-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14-(benzyloxy)-16-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164254511
• PubChem CID: 16399209

CALCULATED PROPERTIES

• Acid pKa: 14.078752
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9071524
• LogD (pH = 7.4): 4.8631463
• Log P: 4.910236
• Molar Refractivity: 154.9728 cm^3
• Polarizability: 60.1307 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds