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Molecule

Azadirachtin

CAS: 11141-17-6 · C35H44O16

2D Structure

3D Structure

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Basic Information

CAS Registry Number
11141-17-6
Molecular Formula
C35H44O16
Molecular Mass
720.72 g/mol

Identifiers

CAS Registry Number

11141-17-6

SMILES

C/C=C(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32

InChI Key

FTNJWQUOZFUQQJ-NDAWSKJSSA-N

InChI

InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1

Names and Synonyms

  • Azadirachtin Common Name
  • 1H,7H-Naphtho[1,8-bc:4,4a-c′]difuran-5,10a(8H)-dicarboxylic acid, 10-(acetyloxy)octahydro-3,5-dihydroxy-4-methyl-8-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-4-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-, 5,10a-dimethyl ester, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)- Synonym
  • 1H,7H-Naphtho[1,8-bc:4,4a-c′]difuran-5,10a(8H)-dicarboxylic acid, 10-(acetyloxy)octahydro-3,5-dihydroxy-4-methyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-4-(3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-, dimethyl ester, [2aR-[2aα,3β,4β(1aR*,2S*,3aS*,6aS*,7S*,7aS*),4aβ,5α,7aS*,8β(E),10β,10aα,10bβ]]- Synonym
  • 1H,7H-Naphtho[1,8-bc:4,4a-c′]difuran-5,10a(8H)-dicarboxylic acid, 10-(acetyloxy)octahydro-3,5-dihydroxy-4-methyl-8-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-4-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-, dimethyl ester, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)- Synonym
  • 2,7-Methanofuro[2,3-b]oxireno[e]oxepin, 1H,7H-naphtho[1,8-bc:4,4a-c′]difuran-5,10a(8H)-dicarboxylic acid deriv. Synonym
  • Azadirachtin A Synonym
  • Azadirachtin Synonym
  • Azatin Synonym
  • Azatin EC Synonym
  • Align Synonym
  • Neemgold Synonym
  • NeemAzal F Synonym
  • NeemAzal W Synonym
  • NeemAzal T Synonym
  • BioNEEM Synonym
  • Suneem Synonym
  • Superneem Synonym
  • Neemazol Synonym
  • Nimbicidine Synonym
  • Oikos 25 plus Synonym
  • Oikos 323 Bio Synonym
  • Ecozin Synonym
  • Azatin XL Synonym
  • Safer BioNEEM Synonym
  • Oikos Synonym
  • Gronim Synonym
  • Nimurin Synonym
  • Ornazin Synonym
  • Azatin Magnum Synonym
  • NeemAzal T/S Synonym
  • NeemAzal Synonym
  • AzaMax Synonym
  • Biosal Synonym
  • Molt-X Synonym
  • Nimbecidine Synonym
  • Nimbecidine EC Synonym
  • Pestoneem Synonym
  • Neemseto Synonym
  • Neem Baan Synonym
  • Fortune Aza Technical Synonym
  • Fortune Aza Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 720.72 g/mol CAS Common Chemistry
720.7210000000003 g/mol RDKit
720.721 g/mol RDKit
Wikipedia Url https://en.wikipedia.org/wiki/Azadirachtin CAS Common Chemistry
Canonical SMILES O=C(OC1CC(OC(=O)C)C2(C(=O)OC)COC3C(O)C(C)(C4C(O)(OCC14C32)C(=O)OC)C56OC6(C)C7CC5OC8OC=CC87O)C(=CC)C CAS Common Chemistry
InChI InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 CAS Common Chemistry
InChI Key InChIKey=FTNJWQUOZFUQQJ-NDAWSKJSSA-N CAS Common Chemistry
Melting Point 155-158 °C @ Solvent: Carbon tetrachloride CAS Common Chemistry
Name Azadirachtin CAS Common Chemistry
Heavy Atom Count 51 RDKit
Hydrogen Bond Acceptors 16 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 215.33999999999995 Ų RDKit
215.34 Ų RDKit
212.04 Ų chempirical lib
LogP -0.2030999999999945 RDKit
-0.2031 RDKit
Molar Refractivity 164.27939999999964 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.7714 RDKit
0.77 chempirical lib
Exact Mass 720.262935328 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 720.72 g/mol. Edit any field — others recompute live.

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