(2S)-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)butanoic acid

• ChemBase ID: 200733
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H25NO6/c1-11(2)21(22(26)27)24-20(25)9-15-12(3)14-8-16-13-6-4-5-7-17(13)29-19(16)10-18(14)30-23(15)28/h8,10-11,21H,4-7,9H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1
• InChIKey: XYFLNKSXHSXHMO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256643
• PubChem CID: 1805400

CALCULATED PROPERTIES

• Acid pKa: 3.4827197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3207928
• LogD (pH = 7.4): -0.05139661
• Log P: 3.3290792
• Molar Refractivity: 109.1019 cm^3
• Polarizability: 43.025867 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds