Structure Database (LMSD)

Systematic Name
3-O-(Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080081
Formula
C50H80O23
Exact Mass
Calculate m/z
1048.509045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
IXUNZKARBRITGN-WVTRVWQVSA-N
InChi (Click to copy)
InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)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/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/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-/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)C(=O)C[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6

Other Databases

PubChem CID
52931473

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 10
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 949.49
Topological Polar Surface Area 364.55
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 4.63
Molar Refractivity 256.36

Admin

Created at
-
Updated at
3rd Sep 2021