Structure Database (LMSD)

O O H O OH HO HO O OH H H HO H
Systematic Name
6-O-(Glcb)-(25R)-5α-spirostan-3β,6α-diol
Synonyms
  • (25R)-5alpha-spirostan-3beta,6alpha-diol 6-O-beta-D-glucopyranoside
LM ID
LMST01080087
Formula
C33H54O9
Exact Mass
Calculate m/z
594.376785
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
DQGDIBFTBNPWKO-YPOSEEEYSA-N
InChi (Click to copy)
InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22-11-18(35)6-8-31(22,3)20(19)7-9-32(21,26)4/h16-30,34-38H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-/m1/s1
SMILES (Click to copy)
O[C@@H]1C[C@]2([H])[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6

References

Other Databases

PubChem CID
52931479

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 7
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 572.05
Topological Polar Surface Area 144.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 5.74
Molar Refractivity 157.34

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Created at
-
Updated at
3rd Sep 2021