Hericenone D

CAT: 1596-AR-H07489-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-H07489-02Size:25 Units

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CAS Number

137592-04-2

Molecular Formula

C37H58O6

Molecular Weight

598.87

API Name

Hericenone

Chemical Information

Hericenone D

Hericenone D is a monoterpenoid.

CAS Number	137592-04-2
PubChem CID	15658906
IUPAC Name	[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
Molecular Formula	C37H58O6
Molecular Weight	598.9
XLogP	12.3
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	26
Heavy Atom Count	43
Formal Charge	0
Complexity	827

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC

InChI

InChI=1S/C37H58O6/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/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3/b30-22+

InChIKey

ZTJZNRQMSBGEOJ-JBASAIQMSA-N

Chemical Structure

2D Structure

CAS: 137592-04-2

CID: 15658906

Formula: C37H58O6

MW: 598.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	598.9
XLogP3	12.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	26
Exact Mass	598.42333957
Monoisotopic Mass	598.42333957
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	827
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
HY-N15388	Hericenone A
HY-N16500-01	Hericenone C
GTR19248491-01	Hericenone B
TN9882-01	Hericenone J
TN8547-01	Hericenone D
TN10628-01	Hericenone I
TRC-H127555-25MG	Hericenone F
TRC-H127655-25MG	Hericenone G
TN8548-01	Hericenone E
TRC-H127755-25MG	Hericenone H

Hericenone D

Chemical Information

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