(1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-11-hydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-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}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 3-methylbutanoate

• ChemBase ID: 306111
• Molecular Formular: C55H88O22
• Molecular Mass: 1101.27402
• Monoisotopic Mass: 1100.57672446
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)[C@@H]([C@H]([C@]1([C@@]3(CC[C@@H]1C(=O)C)O)C)OC(=O)CC(C)C)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)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)C)C
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C55H88O22/c1-24(2)19-37(59)74-50-48(71-29(7)58)40-33(55(64)18-16-32(25(3)57)54(50,55)9)14-13-30-20-31(15-17-53(30,40)8)72-38-21-34(65-10)45(26(4)68-38)75-39-22-35(66-11)46(27(5)69-39)76-52-44(63)49(67-12)47(28(6)70-52)77-51-43(62)42(61)41(60)36(23-56)73-51/h13,24,26-28,31-36,38-52,56,60-64H,14-23H2,1-12H3/t26-,27-,28-,31+,32-,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+/m1/s1
• InChIKey: MFKBDIFPRYHKES-CYVLKZQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-11-hydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-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}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 3-methylbutanoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-11-hydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-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}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 3-methylbutanoate
• Synonyms: Dregeoside A11

Database IDs

• CAS Number: 89020-11-1

CALCULATED PROPERTIES

• Acid pKa: 11.975795
• H Acceptors: 20
• H Donor: 6
• LogD (pH = 5.5): 2.3746686
• LogD (pH = 7.4): 2.3746574
• Log P: 2.3746688
• Molar Refractivity: 266.3416 cm^3
• Polarizability: 109.28089 Å^3
• Polar Surface Area: 292.58 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder