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CAS 11141-17-6 Azadirachtin molecular structure lightbox
CAS RN: 11141-17-6

Azadirachtin

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  • Product code: starshine_CAS11141-17-6
  • Purity/Analytical Methods: >99.0%
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11141-17-6 / dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

Dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-4-methyl-8-((2-methylbut-2-enoyl)oxy)octahydro-1H,7H-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8H)-dicarboxylate | Dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-[(2-methylbut-2-enoyl)oxy]octahydro-1H,7H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate | dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo(6.3.1.02,6.09,11)dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo(6.6.1.01,5.011,15)pentadecane-4,11-dicarboxylate

Standard CAS: 11141-17-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
11141-17-6
Multi CAS
Yes
Molecular Formula
C35H44O16
Molecular Weight
720.700000
Exact Mass
720.262935
SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
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
InChIKey
FTNJWQUOZFUQQJ-NDAWSKJSSA-N
Synonyms
Dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-4-methyl-8-((2-methylbut-2-enoyl)oxy)octahydro-1H,7H-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8H)-dicarboxylate Dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-[(2-methylbut-2-enoyl)oxy]octahydro-1H,7H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo(6.3.1.02,6.09,11)dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo(6.6.1.01,5.011,15)pentadecane-4,11-dicarboxylate dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate RefChem:338452

Physical Properties

Melting Point
154-158 °C
Physical Description
Yellow-green solid; [HSDB]
Appearance
Microcrystalline powder Yellow green powder
State
Solid
Storage Conditions
Store in a cool, well-ventilated, secure area out of reach of children and animals. Safe Storage of Pesticides. Always store pesticides in their original containers, complete with labels that list ingredients, directions for use, and first aid steps in case of accidental poisoning. Never store pesticides in cabinets with or near food, animal feed, or medical supplies. Do not store pesticides in places where flooding is possible or in places where they might spill or leak into wells, drains, ground water, or surface water.

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
3
Molar refractivity
164.28
TPSA
215.34

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.12
XLogP3
-0.6
Consensus LogP
-0.31
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (91.2%): May cause an allergic skin reaction [Warning Sensitization, Skin] H400 (88.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (88.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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