(2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-3-phenylpropanoic acid

• ChemBase ID: 200626
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C28H27NO6/c1-16-18(11-12-26(30)29-22(27(31)32)13-17-7-3-2-4-8-17)28(33)35-24-15-25-21(14-20(16)24)19-9-5-6-10-23(19)34-25/h2-4,7-8,14-15,22H,5-6,9-13H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: NOAJKRBLYPWHLX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164256536
• PubChem CID: 1758397

CALCULATED PROPERTIES

• Acid pKa: 3.557733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.606355
• LogD (pH = 7.4): 1.1851468
• Log P: 4.542479
• Molar Refractivity: 129.3263 cm^3
• Polarizability: 50.75943 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds