Structure Database (LMSD)
Common Name
cannogenin
Systematic Name
3β,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120004
Formula
Exact Mass
Calculate m/z
388.224975
Sum Composition
Status
Curated
3D model of cannogenin
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)
JNTNUSUPTSNMNJ-NNNAONFXSA-N
InChi (Click to copy)
InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C=O)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)CC[C@]32O)C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
380.69
Topological Polar Surface Area
85.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.64
Molar Refractivity
103.63
Admin
Created at
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Updated at
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