4-[(2R)-3-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)butanamido]butanoic acid

• ChemBase ID: 214925
• Molecular Formular: C27H32N2O7
• Molecular Mass: 496.55218
• Monoisotopic Mass: 496.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@@H](C(=O)NCCCC(=O)O)C(C)C
• InChI: InChI=1S/C27H32N2O7/c1-14(2)25(26(33)28-10-6-9-24(31)32)29-23(30)12-18-15(3)17-11-19-16-7-4-5-8-20(16)35-22(19)13-21(17)36-27(18)34/h11,13-14,25H,4-10,12H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t25-/m1/s1
• InChIKey: SDBAOWNEXKENLL-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-methyl-2-(2-{7-methyl-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)butanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-3-methyl-2-(2-{7-methyl-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)butanamido]butanoic acid

Database IDs

• PubChem SID: 164270835
• PubChem CID: 16405587

CALCULATED PROPERTIES

• Acid pKa: 4.3451633
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5670735
• LogD (pH = 7.4): -0.18019381
• Log P: 2.7494698
• Molar Refractivity: 131.3598 cm^3
• Polarizability: 51.61901 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds