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Nimbin

CAT: 0926-FN26221-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FN26221-05Size:25 mg
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CAS Number
5945-86-8
MDL Number
MFCD00189434
Smiles
CC1=C2[C@@H] (C[C@H]1C3=COC=C3) O[C@H]4[C@@]2 ([C@@H] ([C@@]5 ([C@@H] ([C@H]4OC (=O) C) [C@] (C=CC5=O) (C) C (=O) OC) C) CC (=O) OC) C
Molecular Formula
C30H36O9
Molecular Weight
540.6 g/mol
Controlled
No

Chemical Information

Nimbin

Nimbin is a member of furans, a methyl ester, a tetracyclic triterpenoid, a cyclic terpene ketone, a limonoid, an acetate ester and an enone. It has a role as a pesticide and a plant metabolite.

CAS Number5945-86-8
PubChem CID108058
IUPAC Namemethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
Molecular FormulaC30H36O9
Molecular Weight540.6
XLogP2.3
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity1160
SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
InChI
InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1
InChIKey
NHOIBRJOQAYBJT-IMGVWCFESA-N
Chemical Structure
2D Structure
2D structure of Nimbin
CAS: 5945-86-8
CID: 108058
Formula: C30H36O9
MW: 540.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.6
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass540.23593272
Monoisotopic Mass540.23593272
Topological Polar Surface Area118 Ų
Heavy Atom Count39
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN4659-01Nimbin
MBS6094527-01Desacetyl Nimbin
CS-T-103744Nimbin acetyl-d3

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