seocalcitol   Click here for help

GtoPdb Ligand ID: 2777

Synonyms: EB 1089 | EB1089
PDB Ligand
Compound class: Synthetic organic
Comment: The is some ambiguity in the literature and in other databases as to the exact stereochemistry of seocalcitol. Our structure is the same as the ChEMBL entry linked to above, and matches the PubChem entry with the highest number of same-stucture matches. Other representations in PubChem are CID 6435810, CID 20055510 and CID 46936934.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 60.69
Molecular weight 454.34
XLogP 7.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C=CC=CC(C1CCC2C1(C)CCCC2=CC=C1CC(O)CC(C1=C)O)C)(CC)O
Isomeric SMILES CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
InChI InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChI Key LVLLALCJVJNGQQ-SEODYNFXSA-N
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Molecular structure representations generated using Open Babel