(2S)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 216711
• Molecular Formular: C24H29NO7S
• Molecular Mass: 475.55456
• Monoisotopic Mass: 475.16647327
• SMILES: c12c(oc(=O)c3c1CCC3)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)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO7S/c1-24(2)9-7-15-17(32-24)11-18(20-13-5-4-6-14(13)23(29)31-21(15)20)30-12-19(26)25-16(22(27)28)8-10-33-3/h11,16H,4-10,12H2,1-3H3,(H,25,26)(H,27,28)/t16-/m0/s1
• InChIKey: WEKPMLRJWBJDGQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164272621
• PubChem CID: 16406944

CALCULATED PROPERTIES

• Acid pKa: 3.0856025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.53434384
• LogD (pH = 7.4): -0.5451984
• Log P: 2.9183066
• Molar Refractivity: 123.3512 cm^3
• Polarizability: 48.001 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