chempirical

Azadirachtin

C35H44O16CAS 11141-17-6720.72 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEpoxideEsterEther

Properties

Molecular formula
C35H44O16
Molar mass
720.72 g/mol
Exact mass
720.2629 Da
Melting point
155–158 °C
Flash point
58.3 °C (closed cup)
Water solubility
260 mg/L (25 °C)
logP
-0.20Crippen estimate
Polar surface area
215.3 Ų
H-bond donors / acceptors
3 / 16
Rotatable bonds
6
Stereocentres
S, R, S, R, S, S, R, S, S, S, S, S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 34 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, P501

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

39 names · show all
  • 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
  • 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

Work with Azadirachtin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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