RU28362   Click here for help

GtoPdb Ligand ID: 3445

Synonyms: RU-28362
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 57.53
Molecular weight 352.2
XLogP 3.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC#CC1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)C
Isomeric SMILES CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=CC(=O)C=C[C@]12C)C
InChI InChI=1S/C23H28O3/c1-5-8-23(26)10-7-17-16-11-14(2)18-12-15(24)6-9-21(18,3)20(16)19(25)13-22(17,23)4/h6,9,11-12,16-17,19-20,25-26H,7,10,13H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-/m0/s1
InChI Key UFZKDKHLKHEFGA-ZFTCBNFESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-6,10,13-trimethyl-17-prop-1-ynyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
Synonyms Click here for help
RU-28362
Database Links Click here for help
CAS Registry No. 74915-64-3 (source: Scifinder)
GtoPdb PubChem SID 178100445
PubChem CID 123790
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Wikipedia RU28362