Structure Database (LMSD)

Common Name
Isorhodeasapogenin
Systematic Name
(25R)-5β-spirostan-1β,3β-diol
Synonyms
LM ID
LMST01080032
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Sum Composition
ST 27:2;O4
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Convallaria keiskei (#182176)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
NCLLSOCDVMFDSK-XSSAKHEISA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2([H])[C@@](C)([C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC2)CC[C@@H](C)CO6)C)[C@H](O)C[C@@H]1O

Other Databases

PubChem CID
52931443

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 436.66
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.19
Molar Refractivity 121.65

Admin

Created at
-
Updated at
-