Structure database (LMSD)

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LM IDLMPR0106100002
Common Name3-Acetyl-1-tigloylazadirachtinin
Systematic Name-
Synonyms-
Exact Mass
720.2629 (neutral)    Calculate m/z:
FormulaC35H44O16
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Apotirucallane triterpenoids [PR010610]
PubChem CID5281876
KEGG IDC11047
InChIKeyPRHIFRRGZHSCGI-WKVRWLKDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)4
2)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,1
8+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1
SMILES[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings8Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
639.98Topological Polar
Surface Area
222.39Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
16
 logP3.23Molar
Refractivity
170.38