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IT-143b

CAT: 0926-IHA48534-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-IHA48534-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183485-34-9
Smiles
CC=C (C) C=C (C) C (C (C) C=C (C) C=CCC (=CCC1=C (C (=O) C (=C (N1) OC) OC) C) C) O
Molecular Formula
C28H41NO4
Molecular Weight
455.6 g/mol
Controlled
No

Chemical Information

Piericidin IT-143-B
CAS Number183485-34-9
PubChem CID44608047
IUPAC Name2-[(2E,5E,7E,9R,10R,11E,13E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
Molecular FormulaC28H41NO4
Molecular Weight455.6
XLogP7.4
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity926
SMILES
C/C=C(\C)/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O
InChI
InChI=1S/C28H41NO4/c1-10-18(2)16-21(5)25(30)22(6)17-20(4)13-11-12-19(3)14-15-24-23(7)26(31)27(32-8)28(29-24)33-9/h10-11,13-14,16-17,22,25,30H,12,15H2,1-9H3,(H,29,31)/b13-11+,18-10+,19-14+,20-17+,21-16+/t22-,25+/m1/s1
InChIKey
QDBZGOIMALIBKV-LCJGRIDISA-N
Chemical Structure
2D Structure
2D structure of Piericidin IT-143-B
CAS: 183485-34-9
CID: 44608047
Formula: C28H41NO4
MW: 455.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.6
XLogP37.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass455.30355879
Monoisotopic Mass455.30355879
Topological Polar Surface Area67.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity926
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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