(2S)-3-(4-hydroxyphenyl)-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)propanoic acid

• ChemBase ID: 199862
• Molecular Formular: C27H25NO7
• Molecular Mass: 475.4899
• Monoisotopic Mass: 475.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C27H25NO7/c1-14-18-11-20-17-4-2-3-5-22(17)34-24(20)13-23(18)35-27(33)19(14)12-25(30)28-21(26(31)32)10-15-6-8-16(29)9-7-15/h6-9,11,13,21,29H,2-5,10,12H2,1H3,(H,28,30)(H,31,32)/t21-/m0/s1
• InChIKey: QVZAOBGEWRIRIX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-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)propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-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)propanoic acid

Database IDs

• PubChem SID: 164255772
• PubChem CID: 1756460

CALCULATED PROPERTIES

• Acid pKa: 3.3495352
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6585519
• LogD (pH = 7.4): 0.37583655
• Log P: 3.794345
• Molar Refractivity: 126.7062 cm^3
• Polarizability: 49.539547 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds