RU26988   Click here for help

GtoPdb Ligand ID: 3446

Synonyms: RU 26988 | RU-26988
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 338.19
XLogP 2.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC#CC1(O)CCC2C1(C)CC(O)C1C2C=CC2=CC(=O)C=CC12C
Isomeric SMILES CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C
InChI InChI=1S/C22H26O3/c1-4-9-22(25)11-8-17-16-6-5-14-12-15(23)7-10-20(14,2)19(16)18(24)13-21(17,22)3/h5-7,10,12,16-19,24-25H,8,11,13H2,1-3H3/t16-,17-,18-,19+,20-,21-,22-/m0/s1
InChI Key IXJKSIRTUSUXQC-ZXYIWLIBSA-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-10,13-dimethyl-17-prop-1-ynyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
Synonyms Click here for help
RU 26988 | RU-26988
Database Links Click here for help
CAS Registry No. 74915-58-5 (source: Scifinder)
GtoPdb PubChem SID 178100446
PubChem CID 123987
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