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"datatype": 16,
"parameters": "extended 2",
"implementation": "E_SCREEN",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.05.07"
},
"value": {
"binary": "00000371F07F3E00000000000000000000000000000000000000244890000000000000000000001E00000800000D7CF18007020803000600880028D288000000002000000808010800081B141600A10027500007E0001FA003EAECFCCE00000000000000000000000000000000000000000000"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Allowed",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.05.07"
},
"value": {
"sval": "adipic acid;2-[(11Z,13Z)-6-[5-(4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-[5-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "CAS-like Style",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.05.07"
},
"value": {
"sval": "2-[(11Z,13Z)-6-[[5-[(4,5-dihydroxy-4,6-dimethyl-2-oxanyl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-10-[[5-(dimethylamino)-6-methyl-2-oxanyl]oxy]-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;hexanedioic acid"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Markup",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.05.07"
},
"value": {
"sval": "2-[(11Z,13Z)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;hexanedioic acid"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Preferred",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.05.07"
},
"value": {
"sval": "2-[(11Z,13Z)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;hexanedioic acid"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Systematic",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.05.07"
},
"value": {
"sval": "2-[(11Z,13Z)-6-[4-(dimethylamino)-5-[4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyl-oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-4-oxidanyl-2-oxidanylidene-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal;hexanedioic acid"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Traditional",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.05.07"
},
"value": {
"sval": "adipic acid;2-[(11Z,13Z)-6-[5-(4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-[5-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-2-keto-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde"
}
},
{
"urn": {
"label": "InChI",
"name": "Standard",
"datatype": 1,
"version": "1.0.6",
"software": "InChI",
"source": "iupac.org",
"release": "2021.05.07"
},
"value": {
"sval": "InChI=1S/C43H74N2O14.C6H10O4/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34;7-5(8)3-1-2-4-6(9)10/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3;1-4H2,(H,7,8)(H,9,10)/b13-12-,16-14-;"
}
},
{
"urn": {
"label": "InChIKey",
"name": "Standard",
"datatype": 1,
"version": "1.0.6",
"software": "InChI",
"source": "iupac.org",
"release": "2021.05.07"
},
"value": {
"sval": "PLQDGTZICFBBSO-CZOLOJNISA-N"
}
},
{
"urn": {
"label": "Mass",
"name": "Exact",
"datatype": 1,
"version": "2.1",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.05.07"
},
"value": {
"sval": "988.57191383"
}
},
{
"urn": {
"label": "Molecular Formula",
"datatype": 1,
"version": "2.1",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.05.07"
},
"value": {
"sval": "C49H84N2O18"
}
},
{
"urn": {
"label": "Molecular Weight",
"datatype": 1,
"version": "2.1",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.05.07"
},
"value": {
"sval": "989.2"
}
},
{
"urn": {
"label": "SMILES",
"name": "Absolute",
"datatype": 1,
"version": "2.3.0",
"software": "OEChem",
"source": "OpenEye Scientific Software",
"release": "2024.12.12"
},
"value": {
"sval": "CC1C/C=C\\C=C/C(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C.C(CCC(=O)O)CC(=O)O"
}
},
{
"urn": {
"label": "SMILES",
"name": "Connectivity",
"datatype": 1,
"version": "2.3.0",
"software": "OEChem",
"source": "OpenEye Scientific Software",
"release": "2025.06.30"
},
"value": {
"sval": "CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C.C(CCC(=O)O)CC(=O)O"
}
},
{
"urn": {
"label": "Topological",
"name": "Polar Surface Area",
"datatype": 7,
"implementation": "E_TPSA",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.05.07"
},
"value": {
"fval": 270
}
},
{
"urn": {
"label": "Weight",
"name": "MonoIsotopic",
"datatype": 1,
"version": "2.1",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.05.07"
},
"value": {
"sval": "988.57191383"
}
}
],
"count": {
"heavy_atom": 69,
"atom_chiral": 19,
"atom_chiral_def": 0,
"atom_chiral_undef": 19,
"bond_chiral": 2,
"bond_chiral_def": 2,
"bond_chiral_undef": 0,
"isotope_atom": 0,
"covalent_unit": 2,
"tautomers": -1
}
}
]
}