Structure Database (LMSD)
Common Name
Convallamarogenin
Systematic Name
5α-spirost-25(27)-en-1β,3β-diol
Synonyms
LM ID
LMST01080049
Formula
Exact Mass
Calculate m/z
430.30831
Sum Composition
Status
Curated
3D model of Convallamarogenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
XLHFBXMTUNORSV-XLVIIDFLSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/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/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)C[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)CCC(=C)CO6)C)[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
434.02
Topological Polar Surface Area
63.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.12
Molar Refractivity
121.63
Admin
Created at
-
Updated at
7th Apr 2022