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

• ChemBase ID: 217569
• Molecular Formular: C24H29NO7S
• Molecular Mass: 475.55456
• Monoisotopic Mass: 475.16647327
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)CSC)OC(CC1)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO7S/c1-24(2)9-8-15-17(32-24)10-18(30-11-19(26)25-16(12-33-3)22(27)28)20-13-6-4-5-7-14(13)23(29)31-21(15)20/h10,16H,4-9,11-12H2,1-3H3,(H,25,26)(H,27,28)/t16-/m0/s1
• InChIKey: DRWHGXUZXAEXRG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273479
• PubChem CID: 16407570

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.6751432
• LogD (pH = 7.4): -0.32878456
• Log P: 3.147008
• Molar Refractivity: 123.2408 cm^3
• Polarizability: 48.001648 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.9897985
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds