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22798-98-7 molecular structure
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(1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

ChemBase ID: 304201
Molecular Formular: C33H52O7
Molecular Mass: 560.76178
Monoisotopic Mass: 560.371304
SMILES and InChIs

SMILES:
[C@@H]12[C@@H](C[C@@H]3[C@](C1)([C@@H]1C(=CC3=O)[C@]3([C@](CC1)([C@H](CC3)[C@@]1([C@@H](CCC(C)(C)O)OC(O1)(C)C)C)C)O)C)OC(O2)(C)C
Canonical SMILES:
O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@H]1OC(O[C@H]1C3)(C)C)C)CC[C@]1([C@@]2(O)CC[C@@H]1[C@@]1(C)OC(O[C@@H]1CCC(O)(C)C)(C)C)C
InChI:
InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1
InChIKey:
WXFMGCVRGSIXOB-APTIWFLNSA-N

Cite this record

CBID:304201 http://www.chembase.cn/molecule-304201.html

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