Structure Database (LMSD)
Systematic Name
3-O-(Xylb1-3Glcb1-2(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)
AVKYSHKLTCPPBD-WGJVMKRMSA-N
InChi (Click to copy)
InChI=1S/C55H90O27/c1-20-11-33(61)55(73-17-20)21(2)34-29(82-55)13-26-24-6-5-22-12-23(7-9-53(22,3)25(24)8-10-54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-52,56-70H,5-19H2,1-4H3/t20-,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-,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])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
82
Rings
11
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
1061.43
Topological Polar Surface Area
428.70
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
27
logP
4.61
Molar Refractivity
287.03
Admin
Created at
-
Updated at
3rd Sep 2021