(2R)-3-(benzylsulfanyl)-2-(2-{2,7-dimethyl-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: 201089
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C29H29NO6S/c1-16-20-12-22-19-10-6-7-11-24(19)35-27(22)17(2)26(20)36-29(34)21(16)13-25(31)30-23(28(32)33)15-37-14-18-8-4-3-5-9-18/h3-5,8-9,12,23H,6-7,10-11,13-15H2,1-2H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: HKJODLFYMLZSBD-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(2-{2,7-dimethyl-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-{2,7-dimethyl-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: 164256999
• PubChem CID: 1759004

CALCULATED PROPERTIES

• Acid pKa: 3.558187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0755904
• LogD (pH = 7.4): 1.6540829
• Log P: 5.0112615
• Molar Refractivity: 142.1866 cm^3
• Polarizability: 55.58865 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