4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 305049
• Molecular Formular: C36H56O13
• Molecular Mass: 696.82204
• Monoisotopic Mass: 696.37209185
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
• Canonical SMILES: CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1
• InChIKey: LBCSKUSUYQVKDB-BHJCMSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one
• Synonyms: Digitoxigenin glucosylthevetoside; Thevebioside

Database IDs

• CAS Number: 114586-47-9

CALCULATED PROPERTIES

• Acid pKa: 7.182629
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 1.2068014
• LogD (pH = 7.4): 0.7933588
• Log P: 1.2157198
• Molar Refractivity: 171.6747 cm^3
• Polarizability: 69.84269 Å^3
• Polar Surface Area: 193.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder