Pinusolide

CAT: 0013-GTR19183809-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19183809-01Size:1 mg

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Description

Pinusolide

CAS Number

31685-80-0

Field of Research

Cell Biology, Epigenetics & Chromatin, Metabolism Research, Pharmacology & Drug Discovery, Protein Biochemistry, Signal Transduction

Smiles

COC (=O) [C@@]1 (C) CCC[C@]2 (C) [C@@H] (CCC3=CCOC3=O) C (=C) CC[C@@H]12

Molecular Formula

C21H30O4

Molecular Weight

346.46

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate

Pinusolide is a diterpene lactone. It has a role as a metabolite.

CAS Number	31685-80-0
PubChem CID	161721
IUPAC Name	methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
Molecular Formula	C21H30O4
Molecular Weight	346.5
XLogP	4.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	619

SMILES

C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC

InChI

InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1

InChIKey

WTKBZJAWPZXKJU-NLEAXPPASA-N

Chemical Structure

2D Structure

CAS: 31685-80-0

CID: 161721

Formula: C21H30O4

MW: 346.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	346.5
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	346.21440943
Monoisotopic Mass	346.21440943
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GBA68580-01	Pinusolide

Pinusolide

Chemical Information

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