Structure Database (LMSD)

H O O H HO OH HO H H
Common Name
Hongguanggenin
Systematic Name
(25R)-5α-spirostan-3β,6α,23S-triol
Synonyms
LM ID
LMST01080073
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 28:1;O5
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)
GDFVLFBHNREYBP-ZYUNVRTMSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15?,16+,17-,18+,19+,20-,21+,22+,23?,24+,25-,26+,27+/m1/s1
SMILES (Click to copy)
O[C@@H]1C[C@]2([H])[C@@H](O)C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6(C(C)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6O

References

Other Databases

PubChem CID
52931465

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 475.11
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.23
Molar Refractivity 130.36

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Created at
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Updated at
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