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

• ChemBase ID: 206018
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO6S/c1-11-14-8-16-13-6-4-5-7-18(13)29-21(16)12(2)20(14)30-23(28)15(11)9-19(25)24-17(10-31-3)22(26)27/h8,17H,4-7,9-10H2,1-3H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: KGZYRBQBMNTVDP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261928
• PubChem CID: 1806489

CALCULATED PROPERTIES

• Acid pKa: 3.4014502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.304377
• LogD (pH = 7.4): -0.011983134
• Log P: 3.3905663
• Molar Refractivity: 117.5248 cm^3
• Polarizability: 46.01706 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