methyl 3-butanoyl-4-{4-[2-butanoyl-4-(methoxycarbonyl)-5,5-dimethyl-3-oxocyclohex-1-en-1-yl]piperazin-1-yl}-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 186224
• Molecular Formular: C32H46N2O8
• Molecular Mass: 586.71624
• Monoisotopic Mass: 586.32541644
• SMILES: C1(=C(N2CCN(C3=C(C(=O)C(C(C3)(C)C)C(=O)OC)C(=O)CCC)CC2)CC(C(C1=O)C(=O)OC)(C)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(CC(C(C1=O)C(=O)OC)(C)C)N1CCN(CC1)C1=C(C(=O)CCC)C(=O)C(C(C1)(C)C)C(=O)OC
• InChI: InChI=1S/C32H46N2O8/c1-9-11-21(35)23-19(17-31(3,4)25(27(23)37)29(39)41-7)33-13-15-34(16-14-33)20-18-32(5,6)26(30(40)42-8)28(38)24(20)22(36)12-10-2/h25-26H,9-18H2,1-8H3
• InChIKey: BKXKXLGSNOJLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-butanoyl-4-{4-[2-butanoyl-4-(methoxycarbonyl)-5,5-dimethyl-3-oxocyclohex-1-en-1-yl]piperazin-1-yl}-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 3-butanoyl-4-{4-[2-butanoyl-4-(methoxycarbonyl)-5,5-dimethyl-3-oxocyclohex-1-en-1-yl]piperazin-1-yl}-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164242134
• PubChem CID: 3265241

CALCULATED PROPERTIES

• Acid pKa: 9.352857
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.855163
• LogD (pH = 7.4): 4.853442
• Log P: 4.3915963
• Molar Refractivity: 160.1652 cm^3
• Polarizability: 61.156483 Å^3
• Polar Surface Area: 127.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers & Comformers
• Classification: Rare Derivatives of Natural Compounds