5-[(2S,5S,7R,11S,14R,15R,17S)-5,11,17-trihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2H-pyran-2-one

• ChemBase ID: 125924
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: C[C@]12CC[C@@H](C[C@H]1CCC1C2[C@@H](C(=O)[C@]2([C@@]1(CC[C@@H]2c1coc(=O)cc1)O)C)O)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CCC1C2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
• InChI: InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17?,19?,20+,22+,23+,24+/m1/s1
• InChIKey: JGDCRWYOMWSTFC-TXBIGYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S,5S,7R,11S,14R,15R,17S)-5,11,17-trihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2H-pyran-2-one
• IUPAC Traditional name: arenobufagin
• Synonyms: Arenobufagin; Arenobufagin

Database IDs

• CAS Number: 464-74-4
• PubChem SID: 162220268
• PubChem CID: 10051
• Chemspider ID: 20051196
• Wikipedia Title: Arenobufagin

CALCULATED PROPERTIES

• Acid pKa: 13.057281
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.816366
• LogD (pH = 7.4): 1.816365
• Log P: 1.816366
• Molar Refractivity: 110.5971 cm^3
• Polarizability: 43.54258 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Toxic