{
"ark": "ark:/c7614/q44747880",
"cas": null,
"chemspider_id": 2966131,
"doi": "10.17614/Q44747880",
"elements": [
"C",
"O"
],
"exact mass": 552.2934476080002,
"formula": "C29H44O10",
"inchi": "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29?/m0/s1",
"inchikey": "WRORFDCUNLGVJF-PYJOTBICSA-N",
"iupac_name": "acetate; but-1-ene; carbanide; carbon; λ1-carbane; λ2-carbane; oxygen; (Z)-pent-2-ene; acetylide; hexahydroxide",
"molecular mass": 552.6536599999997,
"name": "3-[(6-deoxyhexopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide",
"pm7": {
"alpha": [
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0.0,
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],
"dipole": [
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],
"dipoleMoment": 2.709,
"heatOfFormation": 1807.33726,
"homo": -8.331,
"lumo": -3.517,
"orbitals": [
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"polarizability": 80.98073,
"rotational": [
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],
"surfaceArea": 472.04,
"volume": 558.0
},
"pointGroup": "C1",
"pubchem_cid": "3032517",
"shortdoi": "10/f3b8n8",
"smiles": "O=C1OCC(=C1)C1CC[C@]2([C@]1(C)C[C@@H](O)C1C2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O",
"synonyms": "",
"tags": [
"alkene",
"enol_ether",
"hydrophilic",
"alkyl",
"ketone",
"alkyne",
"carbonyl",
"ketal",
"ring",
"ether"
],
"wiki": ""
}