Structure Database (LMSD)
Systematic Name
3-O-(Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5α-spirostan-3β-ol
Synonyms
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)
HGWHKYLOANGEFF-CELPNOKGSA-N
InChi (Click to copy)
InChI=1S/C50H82O23/c1-19-11-31(55)50(65-17-19)20(2)32-27(73-50)13-25-23-6-5-21-12-22(7-9-48(21,3)24(23)8-10-49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+/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](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])CC[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
73
Rings
10
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
952.13
Topological Polar Surface Area
367.71
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
23
logP
4.71
Molar Refractivity
257.87
Admin
Created at
-
Updated at
3rd Sep 2021