3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 218301
• Molecular Formular: C32H40N2O4
• Molecular Mass: 516.671
• Monoisotopic Mass: 516.29880777
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: O=C(N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C32H40N2O4/c1-19-24-15-20-9-10-32(2,3)38-27(20)17-28(24)37-31(36)25(19)16-29(35)34-12-6-7-21-13-22-14-23(30(21)34)18-33-11-5-4-8-26(22)33/h13,15,17,22-23,26,30H,4-12,14,16,18H2,1-3H3/t22-,23-,26+,30+/m0/s1
• InChIKey: NFHDIZRXBNYWEX-MCFYFMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-4,8,8-trimethyl-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164274211
• PubChem CID: 71753299

CALCULATED PROPERTIES

• Acid pKa: 14.678326
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7082776
• LogD (pH = 7.4): 1.9373949
• Log P: 4.1102343
• Molar Refractivity: 148.6082 cm^3
• Polarizability: 57.50126 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds