Crocetine dimethyl ester

CAT: 0926-FAA89254-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FAA89254-02Size:25 mg

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CAS Number

5892-54-6

MDL Number

MFCD28016007

Smiles

C1CC (NC1) C2=CC=CC3=C2SC=C3

Molecular Formula

C22H28O4

Molecular Weight

356.5 g/mol

Controlled

Chemical Information

Dimethylcrocetin

Gamma-Crocetin is a diterpenoid.

CAS Number	5892-54-6
PubChem CID	5316132
IUPAC Name	dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Molecular Formula	C22H28O4
Molecular Weight	356.5
XLogP	6.1
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	26
Formal Charge	0
Complexity	636

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\C

InChI

InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+

InChIKey

OXNHRKGZZFWUQZ-QORFUXSJSA-N

Chemical Structure

2D Structure

CAS: 5892-54-6

CID: 5316132

Formula: C22H28O4

MW: 356.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	356.5
XLogP3	6.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	356.19875937
Monoisotopic Mass	356.19875937
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	636
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
IA17876-01	Amlodipine dimethyl ester
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VCC34645-01	Ly-338979 dimethyl ester
XCA90324-01	Dimethyl ester 2-carboxycyclohexaneacetic acid
FF23239	Felodipine 3,5-dimethyl ester
FC41601-01	L-Cystine dimethyl ester dihydrochloride
FA106354-01	2-Aminoterephthalic acid dimethyl ester
FH32322-01	5-Hydroxyisophthalic acid dimethyl ester

Catalog	Name
GTR19244397-01	Crocetine dimethyl ester
HY-W073023-01	Pyroporphyrin dimethyl ester
HY-134052	Biliverdin dimethyl ester
HY-N13670	Forsythide dimethyl ester
282090-01	Methotrexate dimethyl ester
sc-263028A	Bilirubin dimethyl ester
sc-394159	Amlodipine Dimethyl Ester
AR-N09001-01	Nicardipine Dimethyl Ester
TYD-00958-01	Mesoporphyrin dimethyl ester
PC2051	Perfluoropolyether dimethyl ester