MolDB5R demo: compound details

MolDB5R demo: details for selected entry

3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol (55)

CID 55

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1140

pubchem_cactvs_hbond_acceptor 2

pubchem_cactvs_hbond_donor 2

pubchem_cactvs_rotatable_bond 23

pubchem_cactvs_subskeys AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwLAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

pubchem_iupac_openeye_name 3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol

pubchem_iupac_cas_name 3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol

pubchem_iupac_systematic_name 3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol

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

pubchem_nist_inchi InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 654.537581

pubchem_molecular_formula C₄₆H₇₀O₂

pubchem_molecular_weight 655.0468

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

pubchem_cactvs_tpsa 40.5

pubchem_monoisotopic_weight 654.537581

pubchem_total_charge 0

pubchem_heavy_atom_count 48

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 105

pubchem_bondannotations
10 16 1 12 19 1 17 21 1 18 24 1 25 27 1 31 35 1 40 42 8 40 43 8 42 46 8 43 47 8 46 48 8 47 48 8 8 15 1

CID	55
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1140
pubchem_cactvs_hbond_acceptor	2
pubchem_cactvs_hbond_donor	2
pubchem_cactvs_rotatable_bond	23
pubchem_cactvs_subskeys	AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwLAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==
pubchem_iupac_openeye_name	3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol
pubchem_iupac_cas_name	3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol
pubchem_iupac_systematic_name	3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzene-1,2-diol
pubchem_iupac_traditional_name	3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)pyrocatechol
pubchem_nist_inchi	InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	654.537581
pubchem_molecular_formula	C₄₆H₇₀O₂
pubchem_molecular_weight	655.0468
pubchem_openeye_can_smiles	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)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)O)O)C)C)C)C)C)C)C)C
pubchem_cactvs_tpsa	40.5
pubchem_monoisotopic_weight	654.537581
pubchem_total_charge	0
pubchem_heavy_atom_count	48
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	105
pubchem_bondannotations	10 16 1 12 19 1 17 21 1 18 24 1 25 27 1 31 35 1 40 42 8 40 43 8 42 46 8 43 47 8 46 48 8 47 48 8 8 15 1