(2R)-3-(benzylsulfanyl)-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)propanoic acid

• ChemBase ID: 201373
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C28H27NO6S/c1-16-19-11-21-18-9-5-6-10-23(18)34-25(21)13-24(19)35-28(33)20(16)12-26(30)29-22(27(31)32)15-36-14-17-7-3-2-4-8-17/h2-4,7-8,11,13,22H,5-6,9-10,12,14-15H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: LJCIDGIXUCJMAZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-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)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-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)propanoic acid

Database IDs

• PubChem SID: 164257283
• PubChem CID: 1759709

CALCULATED PROPERTIES

• Acid pKa: 3.5473225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.551703
• LogD (pH = 7.4): 1.1371341
• Log P: 4.4978404
• Molar Refractivity: 137.1454 cm^3
• Polarizability: 53.824055 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds