Structure Database (LMSD)
Common Name
Convallamarogenin
Systematic Name
5α-spirost-25(27)-en-1β,3β-diol
Synonyms
LM ID
LMST01080049
Status
Active
Exact Mass
Calculate m/z
430.30831
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
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
References
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