acetyl-podocarpic dimer   Click here for help

GtoPdb Ligand ID: 2753

Abbreviated name: APD
Synonyms: acetyl podocarpic acid anhydride
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 95.97
Molecular weight 614.32
XLogP 9.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)Oc1ccc2c(c1)C1(C)CCCC(C1CC2)(C)C(=O)OC(=O)C1(C)CCCC2(C1CCc1c2cc(cc1)OC(=O)C)C
Isomeric SMILES CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)C)C
InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38+/m1/s1
InChI Key OUJQRQRBNRGQTC-SPGSYPTKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] (1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Synonyms Click here for help
acetyl podocarpic acid anhydride
Database Links Click here for help
BindingDB Ligand 50241903
CAS Registry No. 344327-48-6
ChEMBL Ligand CHEMBL506838
GtoPdb PubChem SID 135649888
PubChem CID 9830426
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