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

• ChemBase ID: 216509
• Molecular Formular: C23H27NO7S
• Molecular Mass: 461.52798
• Monoisotopic Mass: 461.15082321
• SMILES: c12c(oc(=O)c3c1CCC3)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)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO7S/c1-23(2)8-7-14-16(31-23)9-17(29-10-18(25)24-15(11-32-3)21(26)27)19-12-5-4-6-13(12)22(28)30-20(14)19/h9,15H,4-8,10-11H2,1-3H3,(H,24,25)(H,26,27)/t15-/m0/s1
• InChIKey: VUBYPRJKJORAPD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272419
• PubChem CID: 16406817

CALCULATED PROPERTIES

• Acid pKa: 2.9897943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2305706
• LogD (pH = 7.4): -0.773354
• Log P: 2.7024393
• Molar Refractivity: 118.6398 cm^3
• Polarizability: 46.170643 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds