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Tigloylgomisin O

CAT: 0926-FFA85574-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FFA85574-01Size:10 mg
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CAS Number
130855-74-2
Smiles
CC=C (C) C (=O) OC1C (C (CC2=CC3=C (C (=C2C4=C (C (=C (C=C14) OC) OC) OC) OC) OCO3) C) C
Molecular Formula
C28H34O8
Molecular Weight
498.6 g/mol
Controlled
Yes

Chemical Information

Tigloylgomisin O

tigloylgomisin o has been reported in Schisandra sphenanthera with data available.

CAS Number130855-74-2
PubChem CID5318776
IUPAC Name[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
Molecular FormulaC28H34O8
Molecular Weight498.6
XLogP5.8
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity786
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
InChI
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23+/m0/s1
InChIKey
PLKFSXFJGNZAER-VDJLVHAZSA-N
Chemical Structure
2D Structure
2D structure of Tigloylgomisin O
CAS: 130855-74-2
CID: 5318776
Formula: C28H34O8
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass498.22536804
Monoisotopic Mass498.22536804
Topological Polar Surface Area81.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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