Structure Database (LMSD)

O H O O O OH O HO HO OH OH O HO HO HO OH O O OH H O H H
Systematic Name
3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080079
Formula
C45H72O19
Exact Mass
Calculate m/z
916.466785
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

Other Databases

PubChem CID
52931471

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

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Created at
-
Updated at
3rd Sep 2021