(2S)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-3-methyl-N-(2-methylpropyl)butanamide

• ChemBase ID: 216523
• Molecular Formular: C28H38N2O6
• Molecular Mass: 498.61112
• Monoisotopic Mass: 498.27298695
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@H](C(=O)NCC(C)C)C(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(CNC(=O)[C@H](C(C)C)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C28H38N2O6/c1-15(2)13-29-26(32)24(16(3)4)30-22(31)14-34-21-12-20-19(10-11-28(5,6)36-20)25-23(21)17-8-7-9-18(17)27(33)35-25/h12,15-16,24H,7-11,13-14H2,1-6H3,(H,29,32)(H,30,31)/t24-/m0/s1
• InChIKey: UARZRUPWDFNYQI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-3-methyl-N-(2-methylpropyl)butanamide
• IUPAC Traditional name: (2S)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-3-methyl-N-(2-methylpropyl)butanamide

Database IDs

• PubChem SID: 164272433
• PubChem CID: 16406827

CALCULATED PROPERTIES

• Acid pKa: 12.132132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.81541
• LogD (pH = 7.4): 3.8154027
• Log P: 3.81541
• Molar Refractivity: 135.7212 cm^3
• Polarizability: 52.949657 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds