2-{[(3S)-16-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}-N-(propan-2-yl)acetamide

• ChemBase ID: 212339
• Molecular Formular: C24H35NO6
• Molecular Mass: 433.5378
• Monoisotopic Mass: 433.24643785
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OCC(=O)NC(C)C)OC
• Canonical SMILES: COc1cc(OCC(=O)NC(C)C)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C24H35NO6/c1-16(2)25-22(27)15-30-20-13-18-10-6-5-7-11-19(26)12-8-9-17(3)31-24(28)23(18)21(14-20)29-4/h13-14,16-17H,5-12,15H2,1-4H3,(H,25,27)/t17-/m0/s1
• InChIKey: LSBVKORITUHVTC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-16-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{[(3S)-16-methoxy-3-methyl-1,7-dioxo-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecin-14-yl]oxy}acetamide

Database IDs

• PubChem SID: 164268249
• PubChem CID: 7094847

CALCULATED PROPERTIES

• Acid pKa: 14.523892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9632752
• LogD (pH = 7.4): 3.9632752
• Log P: 3.9632752
• Molar Refractivity: 118.1584 cm^3
• Polarizability: 46.06885 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds