Structure Database (LMSD)
Systematic Name
3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-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)
TWCMWEWZAVFALI-DSFRQBKCSA-N
InChi (Click to copy)
InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-/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](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)C(=O)C[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6
References
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
9
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
840.19
Topological Polar Surface Area
303.56
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
19
logP
4.74
Molar Refractivity
227.19
Admin
Created at
-
Updated at
3rd Sep 2021