(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-(BUTYLAMINO)BUTAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE

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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 OHAFQGLNKJTTCX-UJBOAYJISA-N
Smiles CCCCNCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C
InChI
InChI=1S/C31H53NO4/c1-7-8-16-32-17-14-20(2)26-11-12-27-25-10-9-23-18-24(35-21(3)33)13-15-30(23,5)28(25)19-29(31(26,27)6)36-22(4)34/h20,23-29,32H,7-19H2,1-6H3/t20-,23-,24-,25+,26-,27+,28+,29+,30+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H53NO4
Molecular Weight 503.76
AlogP 5.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 64.63
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2260651
PubChem 76319289
CONTENTS