RU28318   Click here for help

GtoPdb Ligand ID: 3451

Synonyms: oxprenoate | RU 28318 | RU-28318
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 74.6
Molecular weight 402.28
XLogP 5.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCC1CC2=CC(=O)CCC2(C2C1C1CCC(C1(CC2)C)(O)CCC(=O)O)C
Isomeric SMILES CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@]([C@]1(CC2)C)(O)CCC(=O)O)C
InChI InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1
InChI Key DNHCHRGCTVRAFT-JEHIOXJOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Synonyms Click here for help
oxprenoate | RU 28318 | RU-28318
Database Links Click here for help
CAS Registry No. 786592-95-8 (source: Scifinder)
ChEMBL Ligand CHEMBL2107003
GtoPdb PubChem SID 178100449
PubChem CID 3034004
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