MolDB5R demo: compound details

MolDB5R demo: details for selected entry

4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid (99)

CID 100

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1240

pubchem_cactvs_hbond_acceptor 3

pubchem_cactvs_hbond_donor 2

pubchem_cactvs_rotatable_bond 24

pubchem_cactvs_subskeys AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeI7OTOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

pubchem_iupac_openeye_name 4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid

pubchem_iupac_cas_name 4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid

pubchem_iupac_systematic_name 4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid

pubchem_iupac_traditional_name 4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid

pubchem_nist_inchi InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 682.532496

pubchem_molecular_formula C₄₇H₇₀O₃

pubchem_molecular_weight 683.0569

pubchem_openeye_can_smiles CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C

pubchem_openeye_iso_smiles CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C

pubchem_cactvs_tpsa 57.5

pubchem_monoisotopic_weight 682.532496

pubchem_total_charge 0

pubchem_heavy_atom_count 50

pubchem_atom_def_stereo_count 0

pubchem_atom_udef_stereo_count 0

pubchem_bond_def_stereo_count 0

pubchem_bond_udef_stereo_count 7

pubchem_isotopic_atom_count 0

pubchem_component_count 1

pubchem_cactvs_tauto_count 5

pubchem_bondannotations
11 17 1 14 20 1 18 22 1 19 25 1 27 28 1 31 36 1 40 43 8 40 44 8 43 46 8 44 45 8 45 49 8 46 49 8 9 16 1

CID	100
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1240
pubchem_cactvs_hbond_acceptor	3
pubchem_cactvs_hbond_donor	2
pubchem_cactvs_rotatable_bond	24
pubchem_cactvs_subskeys	AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeI7OTOIAACAAAIAABAAAQAABAAAAAAAAAAAA==
pubchem_iupac_openeye_name	4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
pubchem_iupac_cas_name	4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
pubchem_iupac_systematic_name	4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
pubchem_iupac_traditional_name	4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
pubchem_nist_inchi	InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	682.532496
pubchem_molecular_formula	C₄₇H₇₀O₃
pubchem_molecular_weight	683.0569
pubchem_openeye_can_smiles	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C
pubchem_openeye_iso_smiles	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C
pubchem_cactvs_tpsa	57.5
pubchem_monoisotopic_weight	682.532496
pubchem_total_charge	0
pubchem_heavy_atom_count	50
pubchem_atom_def_stereo_count	0
pubchem_atom_udef_stereo_count	0
pubchem_bond_def_stereo_count	0
pubchem_bond_udef_stereo_count	7
pubchem_isotopic_atom_count	0
pubchem_component_count	1
pubchem_cactvs_tauto_count	5
pubchem_bondannotations	11 17 1 14 20 1 18 22 1 19 25 1 27 28 1 31 36 1 40 43 8 40 44 8 43 46 8 44 45 8 45 49 8 46 49 8 9 16 1