6-ICOSANAMIDO-2-((4R)-4-((3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANAMIDO)HEXANOIC ACID

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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 NCAOKPBSESLCED-JHGHULKWSA-N
Smiles CCCCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChI
InChI=1S/C50H90N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(56)51-32-23-22-24-42(48(58)59)52-46(57)29-26-36(2)39-27-28-40-47-41(35-44(55)50(39,40)4)49(3)31-30-38(53)33-37(49)34-43(47)54/h36-44,47,53-55H,5-35H2,1-4H3,(H,51,56)(H,52,57)(H,58,59)/t36-,37+,38-,39-,40+,41+,42?,43?,44+,47+,49+,50-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H90N2O7
Molecular Weight 831.26
AlogP 10.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 29.0
Polar Surface Area 156.19
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 59.0

Cross References

Resources Reference
ChEMBL CHEMBL2263446
PubChem 76312296
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