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Hericenone E

CAT: 0572-TRC-H127455-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H127455-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137592-05-3
Hazard Statement
No Data Available
Smiles
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCc1cc(OC)c(C\C=C(/C)\CC(=O)C=C(C)C)c(O)c1C=O
Molecular Formula
C37 H54 O6
Molecular Weight
594.821
InChI
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10-,14-13-,30-22+
Additionnal Information
IUPAC name: [4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

Chemical Information

Hericenone E

Hericenone E has been reported in Hericium erinaceus with data available.

CAS Number137592-05-3
PubChem CID15658907
IUPAC Name[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular FormulaC37H54O6
Molecular Weight594.8
XLogP10.7
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count24
Heavy Atom Count43
Formal Charge0
Complexity910
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC
InChI
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10-,14-13-,30-22+
InChIKey
SUAXEWQRYKSWIW-OFVWHMROSA-N
Chemical Structure
2D Structure
2D structure of Hericenone E
CAS: 137592-05-3
CID: 15658907
Formula: C37H54O6
MW: 594.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.8
XLogP310.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count24
Exact Mass594.39203944
Monoisotopic Mass594.39203944
Topological Polar Surface Area89.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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