compound 9 [PMID: 7932551]   Click here for help

GtoPdb Ligand ID: 3030

Synonyms: (3α,5β,12α,17xi)-3-hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]pregnan-12-yl (2S)-2-methylbutanoate
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 93.06
Molecular weight 518.36
XLogP 6.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)OC1CC2C(C3C1(C)C(CCC1CC(O)CC(=O)O1)CC3)CCC1C2(C)CCC(C1)O)C
Isomeric SMILES CC[C@@H](C(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)C(CC[C@@H]1C[C@@H](O)CC(=O)O1)CC3)CC[C@H]1[C@]2(C)CC[C@H](C1)O)C
InChI InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23+,24-,25-,26-,27-,30-,31+/m0/s1
InChI Key CFMOEGAYJQXZMT-UQTJVAAQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2S,5R,7R,10R,11S,15R,16S)-5-hydroxy-14-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl (2S)-2-methylbutanoate
Synonyms Click here for help
(3α,5β,12α,17xi)-3-hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]pregnan-12-yl (2S)-2-methylbutanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL320943
GtoPdb PubChem SID 135649730
PubChem CID 11756374
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UniChem Compound Search for chemical match using the InChIKey CFMOEGAYJQXZMT-UQTJVAAQSA-N
UniChem Connectivity Search for chemical match using the InChIKey CFMOEGAYJQXZMT-UQTJVAAQSA-N