{
"ark": "ark:/c7614/q4m902g84",
"cas": null,
"chemspider_id": 28285240,
"doi": "10.17614/Q4M902G84",
"elements": [
"C",
"O"
],
"exact mass": 494.32435381200025,
"formula": "C28H46O7",
"inchi": "InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)24-22(32)13-28(35)17-10-19(29)18-11-20(30)21(31)12-25(18,4)16(17)7-8-26(24,28)5/h10,14-16,18,20-24,30-35H,7-9,11-13H2,1-6H3/t15?,16-,18-,20+,21-,22-,23+,24-,25+,26+,27-,28+/m0/s1",
"inchikey": "RVRAYMBCPTYQKZ-ZZYQDZCKSA-N",
"iupac_name": "acetylene; but-2-yne; ethanol; ethenone; hydron; λ1-carbane; λ2-carbane; methane; methanone; 1-methylcyclopropene; propane; prop-1-yne; trihydrate",
"molecular mass": 494.66063999999994,
"name": "(2beta,3beta,5beta,16beta,22r,24xi)-2,3,14,16,20,22-hexahydroxyergost-7-en-6-one",
"pm7": {
"alpha": [
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"2.519003",
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"290.680764"
],
"dipole": [
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],
"dipoleMoment": 8.014,
"heatOfFormation": 4237.91739,
"homo": -6.786,
"lumo": -1.542,
"orbitals": [
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"polarizability": 51.075634,
"rotational": [
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],
"surfaceArea": 643.12,
"volume": 623.78
},
"pointGroup": "C1",
"pubchem_cid": "44449996",
"shortdoi": "10/f3bpn3",
"smiles": "CC([C@@H](C[C@@H]([C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@@]1(C)C[C@H](O)[C@H](C2)O)O)(O)C)O)C)C",
"synonyms": "",
"tags": [
"alkene",
"hydrophilic",
"alkyl",
"alkyne",
"carbonyl",
"ring"
],
"wiki": ""
}