Ciprostene

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Systematic / IUPAC Name: (5Z)-5-[(3aS,5R,6R,6aR)-5-Hydroxy-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3a-methylhexahydro-2(1H)-pentalenylidene]pentanoic acid

ID: Reference4736

Other Names: (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}pentanoic acid ;
Pentanoic acid, 5-[hexahydro-5-hydroxy-6-(3-hydroxy-1-octenyl)-3a-methyl-2(1H)-pentalenylidene]-, {3aS-[2Z,3aα,5β,6α(1E,3R*),6aα]}- ;
Pentanoic acid, 5-{(3aS,5R,6R,6aR)-hexahydro-5-hydroxy-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3a-methyl-2(1H)-pentalenylidene}-, (5Z)-

Formula: C22H36O4

Class: Endogenous Metabolites

Spectral Data

Ciprostene mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 1612
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers IT; FT
Last Modification 5/6/2016 10:51:25 AM
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Identificators

InChI InChI=1S/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/b12-11+,16-8-/t17-,18+,19+,20+,22-/m0/s1
InChI Key VKPYUUBEDXIQIB-QBPWRKFFSA-N
Canonical SMILES CCCCCC(C=CC1C2CC(=CCCCC(=O)O)CC2(CC1O)C)O
CAS
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Other Names (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}pentanoic acid ;
Pentanoic acid, 5-[hexahydro-5-hydroxy-6-(3-hydroxy-1-octenyl)-3a-methyl-2(1H)-pentalenylidene]-, {3aS-[2Z,3aα,5β,6α(1E,3R*),6aα]}- ;
Pentanoic acid, 5-{(3aS,5R,6R,6aR)-hexahydro-5-hydroxy-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3a-methyl-2(1H)-pentalenylidene}-, (5Z)-

In Other Databases

ChemIDPlus 81845445
ChEMBL CHEMBL2110886
ChemSpider 4943416
PubChem 6438980