TORIPRISTONE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 711D76P884

Structure

InChI Key LOIYXTZQBQVHSF-PABOLRIOSA-N
Smiles CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C(C)C
InChI
InChI=1S/C31H39NO2/c1-6-16-31(34)17-15-28-26-13-9-22-18-24(33)12-14-25(22)29(26)27(19-30(28,31)4)21-7-10-23(11-8-21)32(5)20(2)3/h7-8,10-11,18,20,26-28,34H,9,12-15,17,19H2,1-5H3/t26-,27+,28-,30-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H39N1O2
Molecular Weight 457.3
AlogP 6.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 40.54
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 91935-26-1
NORMAN SUSDAT
FDA SRS 711D76P884
CONTENTS