(1S,11R,12R,16S)-11-acetyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 190833
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)[C@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]2N1C=Cc1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H20N2O5/c1-13(27)21-19-20(22-16-5-3-2-4-14(16)8-9-25(21)22)24(29)26(23(19)28)15-6-7-17-18(12-15)31-11-10-30-17/h2-9,12,19-22H,10-11H2,1H3/t19-,20+,21+,22-/m1/s1
• InChIKey: DPLNZRQFKDPHCX-CLAROIROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11R,12R,16S)-11-acetyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (1S,11R,12R,16S)-11-acetyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164246743
• PubChem CID: 16397593

CALCULATED PROPERTIES

• Acid pKa: 12.756515
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.70353055
• LogD (pH = 7.4): 1.9784149
• Log P: 2.091422
• Molar Refractivity: 111.1435 cm^3
• Polarizability: 42.785336 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds