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1-O-Deacetyl-2α-hydroxykhayanolide E

CAT: 0804-HY-N1640Size: 1 EachDry Ice: NoHazardous: No
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Description
1-O-Deacetyl-2α-hydroxykhayanolide E is a natural product that can be isolated from Swietenia mahagoni. 1-O-Deacetyl-2α-hydroxykhayanolide E is widely distributed in the leaves and branches of Swietenia mahagoni[1].
CAS Number
1189801-51-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-o-deacetyl-2α-hydroxykhayanolide-e.html
Solubility
10 mM in DMSO
Smiles
O[C@]([C@]1([H])[C@]2(C[C@@]34C)O)([C@@]5([H])[C@@]2([C@@]4([H])[C@H](O)C(OC)=O)C)[C@@](O[C@]1(C3=O)O)(CC6=O)[C@]([C@@](C7=COC=C7)([H])O6)(CC5)C
Molecular Formula
C27H32O11
Molecular Weight
532.54
References & Citations
[1]Liu J Q, et al. Swietemahalactone, a rearranged phragmalin-type limonoid with anti-bacterial effect, from Swietenia mahagoni. Rsc Advances, 2013, 3 (15) :4890-4893.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

1-O-Deacetyl-2alpha-hydroxykhayanolide E
CAS Number1189801-51-1
PubChem CID91895445
IUPAC Namemethyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
Molecular FormulaC27H32O11
Molecular Weight532.5
XLogP-0.7
Topological Polar Surface Area173
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity1170
SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@]6(C5=O)O)O)O)C)[C@@H](C(=O)OC)O)C
InChI
InChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKey
ZDUBHZUNBSRUQC-UVQHVSCZSA-N
Chemical Structure
2D Structure
2D structure of 1-O-Deacetyl-2alpha-hydroxykhayanolide E
CAS: 1189801-51-1
CID: 91895445
Formula: C27H32O11
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
XLogP3-0.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass532.19446183
Monoisotopic Mass532.19446183
Topological Polar Surface Area173 Ų
Heavy Atom Count38
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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