Keyword(s): Natural Toxins
Molecule Category Free-form
UNII TY1DH55PN8

Structure

InChI Key ULLTWLWXPJPTQG-GCNJZUOMSA-N
Smiles C[C@]12C[C@H](c3ccc(cc3)N(C)C)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CCO)O
InChI
InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Weight 445.26
AlogP 4.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 60.77
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 33.0

Cross References

Resources Reference
NORMAN SUSDAT
FDA SRS TY1DH55PN8
PubChem 13605512