Structure Database (LMSD)
Systematic Name
6-O-(Glcb)-(25R)-5α-spirostan-3β,6α-diol
Synonyms
- (25R)-5alpha-spirostan-3beta,6alpha-diol 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)
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
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
Admin
Created at
-
Updated at
3rd Sep 2021