(2S)-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)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 199708
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6S/c1-12-15-10-17-14-6-4-5-7-19(14)30-22(17)13(2)21(15)31-24(29)16(12)11-20(26)25-18(23(27)28)8-9-32-3/h10,18H,4-9,11H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: HAFPESDQNCFJBS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-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)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164255618
• PubChem CID: 1804452

CALCULATED PROPERTIES

• Acid pKa: 3.485486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6008068
• LogD (pH = 7.4): 0.22676359
• Log P: 3.6064336
• Molar Refractivity: 122.2362 cm^3
• Polarizability: 47.85283 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds