gracillin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 17
Total Number of Articles : 8
PubChem 159861
Molecular Formula

C45H72O17

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1

InChI

InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

synonyms
  • Gracillin
  • 19083-00-2
  • CCRIS 4124
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Properties
Property Value
MW 885.0 g/mol
HBD 9
HBA 17
Rotatable Bond Count 8
Exact Mass 884.47695082 g/mol
Monoisotopic Mass 884.47695082 g/mol
Heavy Atom Count 62
Isotope Atom Count 0
Atom Stereo Count 26
Covalent Unit Count 1
Complexity 1620
xlogp 1.4
Topological Polar Surface Area 256