Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key XDGRXQNYJMQLPU-VFZBCNBRSA-N
Smiles CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O
InChI
InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13?,19-,20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N2O3
Molecular Weight 352.18
AlogP 2.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 61.8
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 59086-85-0
NORMAN SUSDAT
PubChem 443325
ChemSpider 391561.0