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3-Deacetylsalannin

CAT: 0572-TRC-D198913-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D198913-1MGSize:1 mg
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CAS Number
1110-56-1
Synonyms
Desacetyl salannin; (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-8-(furan-3-yl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2s,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)\C(=C\C)\C
Molecular Formula
C32 H42 O8
Molecular Weight
554.67
InChI
InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Deacetylsalannin

3-deacetylsalannin is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a methyl ester, an organic heteropentacyclic compound and a limonoid. It is functionally related to a salannin and a tiglic acid.

CAS Number1110-56-1
PubChem CID14458886
IUPAC Name[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Molecular FormulaC32H42O8
Molecular Weight554.7
XLogP3.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1140
SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O
InChI
InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
InChIKey
MJNRBOGIPLCVIM-LJEOTECVSA-N
Chemical Structure
2D Structure
2D structure of Deacetylsalannin
CAS: 1110-56-1
CID: 14458886
Formula: C32H42O8
MW: 554.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass554.28796829
Monoisotopic Mass554.28796829
Topological Polar Surface Area104 Ų
Heavy Atom Count40
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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