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22799-02-6 molecular structure
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(2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]heptan-3-yl acetate

ChemBase ID: 133159
Molecular Formular: C29H46O8
Molecular Mass: 522.67074
Monoisotopic Mass: 522.31926843
SMILES and InChIs

SMILES:
CC(=O)O[C@H](CCC(C)(C)O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]1C2=CC(=O)[C@H]2[C@@]1(C[C@@H]([C@@H](C2)O)O)C)C)O)O
Canonical SMILES:
CC(=O)O[C@@H]([C@@]([C@H]1CC[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)CCC(O)(C)C
InChI:
InChI=1S/C29H46O8/c1-16(30)37-24(9-10-25(2,3)34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey:
YAIZECBIJHIPCU-FORVDKSSSA-N

Cite this record

CBID:133159 http://www.chembase.cn/molecule-133159.html

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