(8R)-6-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196382
• Molecular Formular: C28H31N3O6
• Molecular Mass: 505.56224
• Monoisotopic Mass: 505.22128573
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)CC1OCCC1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)CC1CCCO1
• InChI: InChI=1S/C28H31N3O6/c1-34-22-11-16(12-23(35-2)27(22)36-3)26-25-19(18-8-4-5-9-20(18)29-25)13-21-28(33)30(15-24(32)31(21)26)14-17-7-6-10-37-17/h4-5,8-9,11-12,17,21,26,29H,6-7,10,13-15H2,1-3H3/t17?,21-,26?/m1/s1
• InChIKey: GKZSVBLZGICNGG-IZUFBBGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164252292
• PubChem CID: 16398768

CALCULATED PROPERTIES

• Acid pKa: 15.169869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9616821
• LogD (pH = 7.4): 1.9616821
• Log P: 1.9616821
• Molar Refractivity: 135.959 cm^3
• Polarizability: 53.859005 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds