Structure Database (LMSD)
Common Name
20-epi-Verazine
Systematic Name
(20R,25S)-22,26-iminocholesta-5,22(N)-dien-3β-ol
Synonyms
3D model of 20-epi-Verazine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VRBNGKPRTHBEIQ-RWWNDWOOSA-N
InChi (Click to copy)
InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18+,20-,21-,22+,23-,24-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C5CC[C@H](C)CN=5)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Veratrum maackii
(#82471)
Magnoliopsida
(#3398)
Epimeric (20R,20S)-Verazine Isolated from Veratrum maackii: Two-Dimensional NMR Studies and Total Assignment of 1H- and 13C-Resonances.,
Planta Med, 1992
Planta Med, 1992
Pubmed ID:
17226501
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
428.37
Topological Polar Surface Area
32.59
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.00
Molar Refractivity
122.07
Admin
Created at
12th Mar 2021
Updated at
12th Mar 2021