Structure Database (LMSD)

Systematic Name
3-O-(Glcb)-6-O-(Glcb)-(25R)-5α-spirostan-3β,6α,23S-triol
Synonyms
LM ID
LMST01080071
Formula
C39H64O15
Exact Mass
Calculate m/z
772.424525
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)
JLLFUINRPWOBGS-HDVFPQLBSA-N
InChi (Click to copy)
InChI=1S/C39H64O15/c1-16-9-27(42)39(49-15-16)17(2)28-24(54-39)12-21-19-11-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-10-18(5-7-37(22,3)20(19)6-8-38(21,28)4)50-35-33(47)31(45)29(43)25(13-40)52-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,27+,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](CO)O1)[C@@H]1C[C@]2([H])[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[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)C[C@@H]6O

Other Databases

PubChem CID
52931463

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 8
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 716.23
Topological Polar Surface Area 245.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 4.53
Molar Refractivity 194.92

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Created at
-
Updated at
3rd Sep 2021