4-demethyl-4-cholesteryloxycarbonylpenclomedine Report issue

Small molecule Experimental
AACT PubChem

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Chemistry

Mol. Mass

724.04

ALogP

12.15

Rule of 5

No

Rule of 3

No
Details
  • SMILES: COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1Cl
  • InChIKey: ZJUUIXYKTPSIOH-LEZJFEBPSA-N
    InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4297253   ChEMBL
4-demethyl-4-cholesteryloxycarbonylpenclomedine

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