(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)propanoic acid

• ChemBase ID: 200442
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H23NO6/c1-10-14-8-16-13-6-4-5-7-17(13)28-20(16)11(2)19(14)29-22(27)15(10)9-18(24)23-12(3)21(25)26/h8,12H,4-7,9H2,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
• InChIKey: JBBWJTWWKIIEMQ-LBPRGKRZSA-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)propanoic 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)propanoic acid

Database IDs

• PubChem SID: 164256352
• PubChem CID: 6851189

CALCULATED PROPERTIES

• Acid pKa: 3.3449006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8148389
• LogD (pH = 7.4): -0.46119153
• Log P: 2.9550052
• Molar Refractivity: 105.1475 cm^3
• Polarizability: 41.115906 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds