Structure Database (LMSD)

Systematic Name
3-O-(Rhaa1-2(Glcb1-4)Glcb)-(25R)-spirost-5en-3β-ol
Synonyms
  • (25R)-spirost-5en-3beta-ol 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranoside
LM ID
LMST01080090
Formula
C45H72O17
Exact Mass
Calculate m/z
884.476955
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)
OLAMGHNQGZIWHZ-YIKYYZBWSA-N
InChi (Click to copy)
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,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]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[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]1CC2=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)CC6

Other Databases

CHEBI ID
4389
PubChem CID
52931481

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 9
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 822.61
Topological Polar Surface Area 266.26
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 6.22
Molar Refractivity 224.88

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Created at
-
Updated at
3rd Sep 2021