(2S)-2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 218778
• Molecular Formular: C25H31NO7S
• Molecular Mass: 489.58114
• Monoisotopic Mass: 489.18212334
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)CCSC)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H31NO7S/c1-25(2)10-8-16-18(33-25)12-19(31-13-20(27)26-17(23(28)29)9-11-34-3)21-14-6-4-5-7-15(14)24(30)32-22(16)21/h12,17H,4-11,13H2,1-3H3,(H,26,27)(H,28,29)/t17-/m0/s1
• InChIKey: HEJBMCAIRBCXHU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164274688
• PubChem CID: 16408726

CALCULATED PROPERTIES

• Acid pKa: 3.0856066
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.97891635
• LogD (pH = 7.4): -0.100629024
• Log P: 3.3628752
• Molar Refractivity: 127.9522 cm^3
• Polarizability: 49.83299 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds