(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

• ChemBase ID: 109634
• Molecular Formular: C29H42O10
• Molecular Mass: 550.63778
• Monoisotopic Mass: 550.27779754
• SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
• InChIKey: HULMNSIAKWANQO-JQKSAQOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde
• IUPAC Traditional name: convallatoxin
• Synonyms: CONVALLATOXINE

Database IDs

• CAS Number: 508-75-8
• EC Number: 208-086-3
• PubChem SID: 162096270
• PubChem CID: 441852

CALCULATED PROPERTIES

• Acid pKa: 7.182632
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.13549301
• LogD (pH = 7.4): -0.27794465
• Log P: 0.14441149
• Molar Refractivity: 136.7865 cm^3
• Polarizability: 55.009396 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211959

MP Biomedicals Rare Chemical collection