{
"ark": "ark:/c7614/q4tq5rt8s",
"cas": null,
"chemspider_id": 24751247,
"doi": "10.17614/Q4TQ5RT8S",
"elements": [
"C",
"O"
],
"exact mass": 512.4593311600003,
"formula": "C35H60O2",
"inchi": "InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28?,29?,30-,31?,32?,34+,35-/m1/s1",
"inchikey": "SKLBBRQPVZDTNM-AZNRHKSASA-N",
"iupac_name": "acetate; carbanide; carbon; ethane; ethane; ethane; hydron; λ1-carbane; λ2-carbane; (E)-pent-2-ene; propane",
"molecular mass": 512.8496999999998,
"name": "(3beta,8xi,9xi,14xi,17xi,20xi)-cholest-5-en-3-yl octanoate",
"pm7": {
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"dipole": [
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"dipoleMoment": 23.808,
"heatOfFormation": 5273.28053,
"homo": -7.611,
"lumo": -1.218,
"orbitals": [
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"polarizability": 76.764751,
"rotational": [
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],
"surfaceArea": 509.9,
"volume": 546.88
},
"pointGroup": "C1",
"pubchem_cid": "25009859",
"shortdoi": "10/f3brtt",
"smiles": "CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2[C@@H](CCCC(C)C)C)C)C1)C",
"synonyms": "",
"tags": [
"alkene",
"hydrophilic",
"alkyl",
"alkyne",
"benzene_ring",
"aromatic",
"ring",
"ether"
],
"wiki": ""
}