(7R,8R)-4-phenyl-8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-3,4-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,15-tetraene-7-carboxylic acid

• ChemBase ID: 227334
• Molecular Formular: C28H26N2O7
• Molecular Mass: 502.51524
• Monoisotopic Mass: 502.17400118
• SMILES: C12=NN(CC1[C@@H]([C@@H](c1c2cc2c(c1)OCO2)c1cc(c(c(c1)OC)OC)OC)C(=O)O)c1ccccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)[C@H]1[C@@H](C(=O)O)C2CN(N=C2c2c1cc1OCOc1c2)c1ccccc1
• InChI: InChI=1S/C28H26N2O7/c1-33-22-9-15(10-23(34-2)27(22)35-3)24-17-11-20-21(37-14-36-20)12-18(17)26-19(25(24)28(31)32)13-30(29-26)16-7-5-4-6-8-16/h4-12,19,24-25H,13-14H2,1-3H3,(H,31,32)/t19?,24-,25+/m1/s1
• InChIKey: QCYIDHCGZBASQZ-CFAJLAAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8R)-4-phenyl-8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-3,4-diazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2,10,15-tetraene-7-carboxylic acid
• IUPAC Traditional name: (7R,8R)-4-phenyl-8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-3,4-diazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2,10,15-tetraene-7-carboxylic acid

Database IDs

• PubChem SID: 164283244
• PubChem CID: 71754462

CALCULATED PROPERTIES

• Acid pKa: 3.4006648
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.1864889
• LogD (pH = 7.4): 0.70282334
• Log P: 3.2917867
• Molar Refractivity: 143.9976 cm^3
• Polarizability: 51.520786 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds