Keyword(s): Natural Toxins
Molecule Category Free-form
UNII GV2G76UPD2
EPA CompTox DTXSID601032123

Structure

InChI Key FXUFRJQCBVSCRZ-ACRUOGEOSA-N
Smiles CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
InChI
InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N2O3
Molecular Weight 352.18
AlogP 2.93
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 22149-28-6
NORMAN SUSDAT
FDA SRS GV2G76UPD2
PubChem 443326
ChemSpider 391562.0