(1S,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDE

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Molecule Category Free-form
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 BMSAJSJGGFAPBJ-GPOJBZKASA-N
Smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)N
InChI
InChI=1S/C30H49NO2/c1-18-10-15-30(25(31)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,32H,9-17H2,1-7H3,(H2,31,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H49NO2
Molecular Weight 455.72
AlogP 5.87
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2298952
PubChem 71623916
CONTENTS