(2R,13Z,15S)-13-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-14-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 185260
• Molecular Formular: C37H51N5O8
• Molecular Mass: 693.82954
• Monoisotopic Mass: 693.37376362
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)C/C(=N/Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2)/C1C(C(=O)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CC(CCC(=O)C(C1/C(=N\Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)C)CNC(=O)C
• InChI: InChI=1S/C37H51N5O8/c1-21(20-38-23(3)43)7-12-34(45)22(2)35-32(40-39-31-11-9-26(41(46)47)18-33(31)42(48)49)19-30-28-10-8-25-17-27(50-24(4)44)13-15-36(25,5)29(28)14-16-37(30,35)6/h8-9,11,18,21-22,27-30,35,39H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/b40-32-/t21?,22?,27?,28?,29?,30?,35?,36-,37-/m0/s1
• InChIKey: ZKFLIWXGUCCLTR-YQMMRESFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13Z,15S)-13-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-14-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,13Z,15S)-13-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-14-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164241170
• PubChem CID: 16396234

CALCULATED PROPERTIES

• Acid pKa: 12.275499
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 6.6685295
• LogD (pH = 7.4): 6.6907673
• Log P: 6.7055864
• Molar Refractivity: 190.4427 cm^3
• Polarizability: 71.96133 Å^3
• Polar Surface Area: 188.5 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds