Structure Database (LMSD)
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
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)
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
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