(2S)-2-(3-{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}propanamido)propanoic acid

• ChemBase ID: 201836
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO6/c1-11-14(8-9-19(25)24-13(3)22(26)27)23(28)30-20-12(2)21-17(10-16(11)20)15-6-4-5-7-18(15)29-21/h10,13H,4-9H2,1-3H3,(H,24,25)(H,26,27)/t13-/m0/s1
• InChIKey: JYVPSHHYNOXDHM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{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}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-{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}propanamido)propanoic acid

Database IDs

• PubChem SID: 164257746
• PubChem CID: 1762313

CALCULATED PROPERTIES

• Acid pKa: 3.3760214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2890625
• LogD (pH = 7.4): -0.009284833
• Log P: 3.399574
• Molar Refractivity: 109.7485 cm^3
• Polarizability: 42.951878 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