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

• ChemBase ID: 201161
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C29H29NO6S/c1-17-19(11-12-27(31)30-23(28(32)33)16-37-15-18-7-3-2-4-8-18)29(34)36-25-14-26-22(13-21(17)25)20-9-5-6-10-24(20)35-26/h2-4,7-8,13-14,23H,5-6,9-12,15-16H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: CGPKKSQRVMQUOA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257071
• PubChem CID: 1759186

CALCULATED PROPERTIES

• Acid pKa: 3.575225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.023144
• LogD (pH = 7.4): 1.590878
• Log P: 4.942409
• Molar Refractivity: 141.7464 cm^3
• Polarizability: 55.66386 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds