Hericenone E - CAS 137592-05-3

Catalog:	BB064405
Product Name:	Hericenone E
CAS:	137592-05-3
Synonyms:	[4-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl Ester (9Z,12Z)-9,12-Octadecadienoic Acid;(E)-[4-(3,7-Dimethyl-5-oxo-2,6-octadienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl Ester (Z,Z)-9,12-Octadecadienoic Acid;[4-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9Z,12Z)-9,12-Octadecadienoate

Technical Data

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
Description:	Hericenone E is used in tryptamine compositions for enhancing neurite outgrowth.
Molecular Weight:	594.82
Molecular Formula:	C37H54O6
Canonical SMILES:	CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=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+
InChI Key:	SUAXEWQRYKSWIW-OFVWHMROSA-N
References:	U.S. Pat. Appl. Publ. (2021), US 20210069170 A1 20210311.

Complexity:	910
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	3
Exact Mass:	594.39203944
Formal Charge:	0
Heavy Atom Count:	43
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	594.39203944
Rotatable Bond Count:	24
Topological Polar Surface Area:	89.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	10.7