Structure Database (LMSD)
Common Name
Agavoside B
Systematic Name
3-O-(Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
3D model of Agavoside B
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)
YEKZYRCPUZIPAI-FKPXPTAZSA-N
InChi (Click to copy)
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/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](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
53
Rings
8
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
704.80
Topological Polar Surface Area
222.34
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
5.20
Molar Refractivity
191.51
Admin
Created at
-
Updated at
3rd Sep 2021