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

/static/temp/default.svg Search structure
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 AHLJDXHGAVZXBV-KPOBGGGBSA-N
Smiles CC(C)NCC[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/C30H51NO4/c1-18(2)31-15-13-19(3)25-10-11-26-24-9-8-22-16-23(34-20(4)32)12-14-29(22,6)27(24)17-28(30(25,26)7)35-21(5)33/h18-19,22-28,31H,8-17H2,1-7H3/t19-,22-,23-,24+,25-,26+,27+,28+,29+,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H51NO4
Molecular Weight 489.73
AlogP 5.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 64.63
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2260652
PubChem 76312068
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