(8S)-6-(butan-2-yl)-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: 199334
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H31N3O5/c1-6-15(2)29-14-23(31)30-20(27(29)32)13-18-17-9-7-8-10-19(17)28-24(18)25(30)16-11-21(33-3)26(35-5)22(12-16)34-4/h7-12,15,20,25,28H,6,13-14H2,1-5H3/t15?,20-,25?/m0/s1
• InChIKey: LWQSBNAXPHFNGO-RSASLARPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-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: (8S)-6-(sec-butyl)-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: 164255244
• PubChem CID: 16399377

CALCULATED PROPERTIES

• Acid pKa: 15.1698675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8389986
• LogD (pH = 7.4): 2.8389986
• Log P: 2.8389986
• Molar Refractivity: 131.3957 cm^3
• Polarizability: 52.043816 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds