Structure Database (LMSD)
Systematic Name
3-O-(Rhaa1-3Glcb1-2Glcb1-4Galb)-(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)
YKABWKAMEISWAE-ZIKHVRGWSA-N
InChi (Click to copy)
InChI=1S/C51H82O23/c1-19-8-11-51(65-18-19)20(2)32-27(74-51)13-26-24-7-6-22-12-23(9-10-49(22,4)25(24)14-31(55)50(26,32)5)67-46-40(63)38(61)42(30(17-54)70-46)71-48-44(37(60)34(57)28(15-52)69-48)73-47-41(64)43(35(58)29(16-53)68-47)72-45-39(62)36(59)33(56)21(3)66-45/h19-30,32-48,52-54,56-64H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,48+,49+,50-,51-/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)[C@H](C)O4)[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
74
Rings
10
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
966.79
Topological Polar Surface Area
364.55
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
23
logP
5.02
Molar Refractivity
260.97
Admin
Created at
-
Updated at
3rd Sep 2021