4-{[(2S,15S)-14-acetyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-2-yl]methoxy}-4-oxobutanoic acid

• ChemBase ID: 186049
• Molecular Formular: C25H34O6
• Molecular Mass: 430.53386
• Monoisotopic Mass: 430.23553881
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C3[C@@](C(CC3)C(=O)C)(CCC12)C)COC(=O)CCC(=O)O
• Canonical SMILES: O=C(OC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C1CCC2C(=O)C)C)CCC(=O)O
• InChI: InChI=1S/C25H34O6/c1-15(26)19-5-6-20-18-4-3-16-13-17(27)9-12-25(16,21(18)10-11-24(19,20)2)14-31-23(30)8-7-22(28)29/h13,18-21H,3-12,14H2,1-2H3,(H,28,29)/t18?,19?,20?,21?,24-,25-/m1/s1
• InChIKey: VMHHHNZLSMMOOZ-MTSBHTGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,15S)-14-acetyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-2-yl]methoxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(2S,15S)-14-acetyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-2-yl]methoxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164241959
• PubChem CID: 16396455

CALCULATED PROPERTIES

• Acid pKa: 4.219551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8336214
• LogD (pH = 7.4): 0.11376261
• Log P: 3.1338215
• Molar Refractivity: 114.5248 cm^3
• Polarizability: 45.08079 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds