(8R)-6-(3-methoxypropyl)-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: 198294
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COCCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O6/c1-33-11-7-10-29-15-23(31)30-20(27(29)32)14-18-17-8-5-6-9-19(17)28-24(18)25(30)16-12-21(34-2)26(36-4)22(13-16)35-3/h5-6,8-9,12-13,20,25,28H,7,10-11,14-15H2,1-4H3/t20-,25?/m1/s1
• InChIKey: WXCIUMYJFAOKBG-VGOKPJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164254204
• PubChem CID: 16399150

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5560772
• LogD (pH = 7.4): 1.5560772
• Log P: 1.5560772
• Molar Refractivity: 133.6132 cm^3
• Polarizability: 52.74448 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds