(2S)-2-(2-{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}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 199625
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H25NO6/c1-15-18-12-20-17-9-5-6-10-22(17)33-24(20)14-23(18)34-27(32)19(15)13-25(29)28-21(26(30)31)11-16-7-3-2-4-8-16/h2-4,7-8,12,14,21H,5-6,9-11,13H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: JCZZIIDNGHHXFS-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{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}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{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}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255535
• PubChem CID: 1804127

CALCULATED PROPERTIES

• Acid pKa: 3.5290859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.134214
• LogD (pH = 7.4): 0.7314163
• Log P: 4.0979104
• Molar Refractivity: 124.7253 cm^3
• Polarizability: 48.919704 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds