Structure Database (LMSD)

Common Name
3-Acetyl-1-tigloylazadirachtinin
Systematic Name
Synonyms
LM ID
LMPR0106100002
Status
Active
Exact Mass
Calculate m/z
720.26294
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PRHIFRRGZHSCGI-WKVRWLKDSA-N
InChi (Click to copy)
InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1
SMILES (Click to copy)
[C@]12([C@]3(C)[C@H](O[C@]1(C)[C@H]1C[C@@H]2O[C@@]2([H])[C@]1(O)C=CO2)[C@@]1([H])[C@@]2([H])[C@@](CO1)(C(=O)OC)[C@@H](C[C@H](OC(=O)/C(/C)=C/C)[C@]12CO[C@](O)(C(=O)OC)[C@@]31[H])OC(=O)C)O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 8
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 639.98
Topological Polar Surface Area 222.39
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 3.23
Molar Refractivity 170.38

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Created at
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Updated at
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