Structure Database (LMSD)
Common Name
bipindogenin
Systematic Name
3β,5,11α,14-tetrahydroxy-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120006
Formula
Exact Mass
Calculate m/z
406.23554
Sum Composition
Status
Curated
3D model of bipindogenin
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
String Representations
InChiKey (Click to copy)
HHMGMLUGGZMHCB-YOZMPFPMSA-N
InChi (Click to copy)
InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@](O)(CC[C@]3([H])[C@]2([H])[C@H](O)C[C@@]2(C)[C@]3(O)CC[C@]2([H])C2=CC(=O)OC2)C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
392.12
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
3.12
Molar Refractivity
107.11
Admin
Created at
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Updated at
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