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Azadirachtin
CAS: 11141-17-6 | C35H44O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
11141-17-6
Molecular Formula:
C35H44O16
Molecular Mass:
720.72 g/mol
Names and Synonyms:
Azadirachtin
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)-
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]]-
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)-
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.
Azadirachtin A
Azadirachtin
Azatin
Azatin EC
Align
Neemgold
NeemAzal F
NeemAzal W
NeemAzal T
BioNEEM
Suneem
Superneem
Neemazol
Nimbicidine
Oikos 25 plus
Oikos 323 Bio
Ecozin
Azatin XL
Safer BioNEEM
Oikos
Gronim
Nimurin
Ornazin
Azatin Magnum
NeemAzal T/S
NeemAzal
AzaMax
Biosal
Molt-X
Nimbecidine
Nimbecidine EC
Pestoneem
Neemseto
Neem Baan
Fortune Aza Technical
Fortune Aza
Identifiers:
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:
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
Key Properties
Melting Point
155-158 °C @ Solvent: Carbon tetrachloride
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 720.72 g/mol | CAS Common Chemistry |
| 720.7210000000003 g/mol | RDKit | |
| 720.262935328 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 |
| LogP | -0.2030999999999945 | RDKit |
| Molar Refractivity | 164.27939999999964 | RDKit |
