Structure Database (LMSD)
Systematic Name
3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5α-spirostan-3β,6α-diol
Synonyms
- (25R)-5alpha-spirostan-3beta,6alpha-diol 3-O-beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
UBUNKEYLKDSVAX-QLNDWOHJSA-N
InChi (Click to copy)
InChI=1S/C55H88O28/c1-19-5-8-55(74-16-19)20(2)34-29(83-55)11-24-22-10-26(59)25-9-21(6-7-53(25,3)23(22)12-33(62)54(24,34)4)75-50-42(70)39(67)44(32(15-58)78-50)79-52-47(46(38(66)31(14-57)77-52)81-49-41(69)36(64)28(61)18-73-49)82-51-43(71)45(37(65)30(13-56)76-51)80-48-40(68)35(63)27(60)17-72-48/h19-32,34-52,56-61,63-71H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53-,54-,55-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](CO)O2)[C@@H](CO)O1)[C@@H]1C[C@]2([H])[C@@H](O)C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)C(=O)C[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6
References
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
11
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
1067.58
Topological Polar Surface Area
445.77
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
28
logP
3.78
Molar Refractivity
287.42
Admin
Created at
-
Updated at
3rd Sep 2021