Ciprostene (calcium salt)

CAT: 0931-T36732-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T36732-01Size:1 mg

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CAS Number

81703-55-1

Target

Others, Prostaglandin Receptor

Related Pathways

Immunology/Inflammation, GPCR/G Protein, Others

Bioactivity

Ciprostene is the 9β-methyl analog of carbaprostacyclin and a stable analog of PGI2. Ciprostene exhibits biological activity similar to PGI2, but is 30-fold less potent. In patas monkeys, ciprostene induces hypotension and causes tachycardia when administered at a dose of 0.16 μg/kg/min. In addition, ciprostene inhibits ADP-induced platelet aggregation ex vivo and in vitro with ID50 values of 9.1 μg/kg/min and 60 ng/ml, respectively.

Smiles

[CaH2].[H][C@]12C\C(C[C@@]1(C)C[C@@H](O)[C@@H]2\C=C\[C@@H](O)CCCCC)=C\CCCC(O)=O.[H][C@]12C\C(C[C@@]1(C)C[C@@H](O)[C@@H]2\C=C\[C@@H](O)CCCCC)=C\CCCC(O)=O

Molecular Formula

C44H74CaO8

Molecular Weight

771.146

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Ciprostene Calcium

See also: Ciprostene (has active moiety).

CAS Number	81703-55-1
PubChem CID	9853650
IUPAC Name	calcium bis((5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoate)
Molecular Formula	C44H70CaO8
Molecular Weight	767.1
Topological Polar Surface Area	161
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	18
Heavy Atom Count	53
Formal Charge	0
Complexity	519

SMILES

CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C[C@]2([C@@H]1C/C(=C/CCCC(=O)[O-])/C2)C)O.CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C[C@]2([C@@H]1C/C(=C/CCCC(=O)[O-])/C2)C)O.[Ca+2]

InChI

InChI=1S/2C22H36O4.Ca/c2*1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24;/h2*8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26);/q;;+2/p-2/b2*12-11+,16-8-;/t2*17-,18+,19+,20+,22-;/m00./s1

InChIKey

NJTMVDAFPIEZAJ-BMKVUGPNSA-L

Chemical Structure

2D Structure

CAS: 81703-55-1

CID: 9853650

Formula: C44H70CaO8

MW: 767.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	767.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	18
Exact Mass	766.4696600
Monoisotopic Mass	766.4696600
Topological Polar Surface Area	161 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Ciprostene (calcium salt)

Chemical Information

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