(2R)-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-(methylsulfanyl)propanoic acid

• ChemBase ID: 205243
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H23NO6S/c1-11-13-7-15-12-5-3-4-6-17(12)28-19(15)9-18(13)29-22(27)14(11)8-20(24)23-16(10-30-2)21(25)26/h7,9,16H,3-6,8,10H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
• InChIKey: VJWPMKCKJKJOFG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261153
• PubChem CID: 1772430

CALCULATED PROPERTIES

• Acid pKa: 3.3879344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77803564
• LogD (pH = 7.4): -0.5287897
• Log P: 2.877145
• Molar Refractivity: 112.4836 cm^3
• Polarizability: 44.25515 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