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Simmondsin-2'-ferulate

CAT: 0926-SCA41122-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-SCA41122-01Size:25 mg
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CAS Number
67411-22-7
Smiles
CCCC (C) (C1=C (C=CC (=C1) F) OC) O
Molecular Formula
C26H33NO12
Molecular Weight
551.50 g/mol
Controlled
No

Chemical Information

Simmondsin 2'-ferulate

Simmondsin 2'-ferulate is a hydroxycinnamic acid.

CAS Number67411-22-7
PubChem CID6442644
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC26H33NO12
Molecular Weight551.5
XLogP-1
Topological Polar Surface Area197
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity918
SMILES
CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C\C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5-,14-8+/t16-,18+,19-,21+,22-,23+,24+,25-,26-/m1/s1
InChIKey
GWXJMPVVJCHQIB-NSQTZXJSSA-N
Chemical Structure
2D Structure
2D structure of Simmondsin 2'-ferulate
CAS: 67411-22-7
CID: 6442644
Formula: C26H33NO12
MW: 551.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.5
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass551.20027549
Monoisotopic Mass551.20027549
Topological Polar Surface Area197 Ų
Heavy Atom Count39
Formal Charge0
Complexity918
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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