MolDB5R demo: compound details

MolDB5R demo: details for selected entry

2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxyphenol (56)

CID 56

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 1120

pubchem_cactvs_hbond_acceptor 2

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 24

pubchem_cactvs_subskeys AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAwLAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

pubchem_iupac_openeye_name 2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxy-phenol

pubchem_iupac_cas_name 2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxyphenol

pubchem_iupac_systematic_name 2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxy-phenol

pubchem_iupac_traditional_name 2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxy-phenol

pubchem_nist_inchi InChI=1S/C46H70O2/c1-10-11-12-20-37(2)21-13-22-38(3)23-14-24-39(4)25-15-26-40(5)27-16-28-41(6)29-17-30-42(7)31-18-32-43(8)35-36-44-33-19-34-45(48-9)46(44)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3

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)OC)O)C)C)C)C)C)C)C

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

pubchem_cactvs_tpsa 29.5

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 8

pubchem_isotopic_atom_count 0

pubchem_component_count 1

pubchem_cactvs_tauto_count 3

pubchem_bondannotations
11 18 1 13 15 1 16 24 1 19 20 1 28 34 1 29 30 1 39 41 8 39 42 8 40 46 1 41 43 8 42 44 8 43 45 8 44 45 8 8 14 1

CID	56
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	1120
pubchem_cactvs_hbond_acceptor	2
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	24
pubchem_cactvs_subskeys	AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAwLAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxy-phenol
pubchem_iupac_cas_name	2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxyphenol
pubchem_iupac_systematic_name	2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxy-phenol
pubchem_iupac_traditional_name	2-(3,7,11,15,19,23,27-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)-6-methoxy-phenol
pubchem_nist_inchi	InChI=1S/C46H70O2/c1-10-11-12-20-37(2)21-13-22-38(3)23-14-24-39(4)25-15-26-40(5)27-16-28-41(6)29-17-30-42(7)31-18-32-43(8)35-36-44-33-19-34-45(48-9)46(44)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3
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)OC)O)C)C)C)C)C)C)C
pubchem_openeye_iso_smiles	CC=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C
pubchem_cactvs_tpsa	29.5
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	8
pubchem_isotopic_atom_count	0
pubchem_component_count	1
pubchem_cactvs_tauto_count	3
pubchem_bondannotations	11 18 1 13 15 1 16 24 1 19 20 1 28 34 1 29 30 1 39 41 8 39 42 8 40 46 1 41 43 8 42 44 8 43 45 8 44 45 8 8 14 1