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Xyloccensin K 5mg

CAT: 0628-A16100-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A16100-5Size:5 mg
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CAS Number
173693-50-0

Chemical Information

Xyloccensin K

from the fruit of a Chinese mangrove Xylocarpus granatum; structure in first source

CAS Number173693-50-0
PubChem CID5459293
IUPAC Namemethyl 2-[(2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
Molecular FormulaC27H34O8
Molecular Weight486.6
XLogP1.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity992
SMILES
C[C@@]12CC[C@H]3[C@]4([C@@]1(CC(=O)O[C@H]2C5=COC=C5)O)C[C@@H]6C(O4)C([C@@H](C3(C6=O)C)CC(=O)OC)(C)C
InChI
InChI=1S/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16+,17-,21-,22?,24-,25?,26-,27-/m0/s1
InChIKey
OQQDWKJSAQRSAX-HUQJEXLBSA-N
Chemical Structure
2D Structure
2D structure of Xyloccensin K
CAS: 173693-50-0
CID: 5459293
Formula: C27H34O8
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass486.22536804
Monoisotopic Mass486.22536804
Topological Polar Surface Area112 Ų
Heavy Atom Count35
Formal Charge0
Complexity992
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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