Structure Database (LMSD)

Common Name
16,23-epoxy-5beta-cholestane triglycoside
Systematic Name
(3β,5β,16β,22R,23S)-22-hydroxy-16,23-epoxycholest-24-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside
Synonyms
LM ID
LMST05050027
Status
Active
Exact Mass
Calculate m/z
886.492605
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
AJNYRTVTKHEZMG-BYMWGYRGSA-N
InChi (Click to copy)
InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-/m0/s1
SMILES (Click to copy)
O([C@@]1([H])[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@H](O)[C@H](/C=C(\C)/C)O[C@@]5([H])C[C@@]4([H])[C@]3([H])CC[C@]2([H])C1

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 8
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 834.97
Topological Polar Surface Area 275.19
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 5.86
Molar Refractivity 227.07

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Created at
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Updated at
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