PENITREM A

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Synonyms
Molecule Category Free-form
UNII 244AU85PR7
EPA CompTox DTXSID00320093
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JDUWHZOLEDOQSR-OBPHCMCKSA-N
Smiles CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@@]25O[C@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@]78O
InChI
InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31-,33+,34+,35-,36+,37+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H44ClNO6
Molecular Weight 634.2
AlogP 4.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 107.47
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 12627-35-9
ChEMBL CHEMBL405864
FDA SRS 244AU85PR7
PubChem 44450809
CONTENTS