(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196725
• Molecular Formular: C28H29N3O2
• Molecular Mass: 439.54876
• Monoisotopic Mass: 439.22597718
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC1=CCCCC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCC2=CCCCC2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N3O2/c32-25-18-30(16-15-19-9-3-1-4-10-19)28(33)24-17-22-21-13-7-8-14-23(21)29-26(22)27(31(24)25)20-11-5-2-6-12-20/h2,5-9,11-14,24,27,29H,1,3-4,10,15-18H2/t24-,27?/m0/s1
• InChIKey: KXGJTPOHAWXRTK-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-phenyl-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-(cyclohex-1-en-1-yl)ethyl]-2-phenyl-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: 164252635
• PubChem CID: 16398843

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0914254
• LogD (pH = 7.4): 4.0914254
• Log P: 4.0914254
• Molar Refractivity: 129.5877 cm^3
• Polarizability: 50.91697 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds