Structure Database (LMSD)

O O O H HO OH HO HO O OH H H HO H
Systematic Name
6-O-(Glcb)-(25R)-5α-spirostan-3β,6α,23S-triol
Synonyms
  • (25R)-5alpha-spirostan-3beta,6alpha,23S-triol 6-O-beta-D-glucopyranoside
LM ID
LMST01080070
Formula
C33H54O10
Exact Mass
Calculate m/z
610.3717
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)
UWLLQQJHSYZGDW-IQINWFGNSA-N
InChi (Click to copy)
InChI=1S/C33H54O10/c1-15-9-25(36)33(40-14-15)16(2)26-23(43-33)12-20-18-11-22(41-30-29(39)28(38)27(37)24(13-34)42-30)21-10-17(35)5-7-31(21,3)19(18)6-8-32(20,26)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,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)C[C@H]6O

References

Other Databases

PubChem CID
52931462

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 7
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 580.84
Topological Polar Surface Area 164.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 4.99
Molar Refractivity 159.24

Admin

Created at
-
Updated at
3rd Sep 2021