(15S)-13-dodecyl-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 192211
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCN1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C27H39N3O2/c1-4-5-6-7-8-9-10-11-12-15-18-29-25(31)23-19-21-20-16-13-14-17-22(20)28-24(21)27(2,3)30(23)26(29)32/h13-14,16-17,23,28H,4-12,15,18-19H2,1-3H3/t23-/m0/s1
• InChIKey: ZBKQFXRPCCOFIV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-dodecyl-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-dodecyl-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164248121
• PubChem CID: 16397806

CALCULATED PROPERTIES

• Acid pKa: 14.686916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.569813
• LogD (pH = 7.4): 6.569813
• Log P: 6.569813
• Molar Refractivity: 129.2096 cm^3
• Polarizability: 51.49787 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds