(8S)-6-(2-hydroxyethyl)-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: 195705
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O6/c1-32-19-10-14(11-20(33-2)24(19)34-3)23-22-16(15-6-4-5-7-17(15)26-22)12-18-25(31)27(8-9-29)13-21(30)28(18)23/h4-7,10-11,18,23,26,29H,8-9,12-13H2,1-3H3/t18-,23?/m0/s1
• InChIKey: VAFCLTDIPCEVOM-XNUZUHMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 164251615
• PubChem CID: 16398630

CALCULATED PROPERTIES

• Acid pKa: 15.025286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.85299104
• LogD (pH = 7.4): 0.85299104
• Log P: 0.85299104
• Molar Refractivity: 123.9966 cm^3
• Polarizability: 48.99622 Å^3
• Polar Surface Area: 104.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds