sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride

C20H34FNaO5 — CID 173405959

IUPACsodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
SMILESCCCCC[C@H](O)CC[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)O)[C@@H]2F.[H-].[Na+]
InChIInChI=1S/C20H33FO5.Na.H/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25;;/h8,13-15,17,19-20,22-23H,2-7,9-12H2,1H3,(H,24,25);;/q;+1;-1/b16-8-;;/t13-,14-,15+,17-,19+,20-;;/m0../s1
InChIKeySCNYAZRPYTWYNB-CAIDZTQNSA-N
MW396.48 g/mol
LogP0.70
Rot. Bonds11

About sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride

sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride (PubChem CID 173405959) has the molecular formula C20H34FNaO5 and a molecular weight of 396.48 g/mol. Its IUPAC name is sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride.

Molecular Properties

Compound Namesodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
PubChem CID173405959
Molecular FormulaC20H34FNaO5
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Namesodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
SMILESCCCCC[C@H](O)CC[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)O)[C@@H]2F.[H-].[Na+]
InChIInChI=1S/C20H33FO5.Na.H/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25;;/h8,13-15,17,19-20,22-23H,2-7,9-12H2,1H3,(H,24,25);;/q;+1;-1/b16-8-;;/t13-,14-,15+,17-,19+,20-;;/m0../s1
InChIKeySCNYAZRPYTWYNB-CAIDZTQNSA-N
XLogP0.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride with MolForge

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Related Compounds

(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70402688
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70402212
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70434968
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70488412
(5Z)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 6913570
sodium (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70488574
sodium;(5Z)-5-[(3aR,4R,6aS)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173420373
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 15942844
5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57126396
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70436131
methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70489063

Frequently Asked Questions

What is the IUPAC name of sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride?
The IUPAC name of sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride (CID 173405959) is sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride.
What is the SMILES notation for sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride?
The canonical SMILES for sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride is CCCCC[C@H](O)CC[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)O)[C@@H]2F.[H-].[Na+].
What is the InChIKey of sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride?
The InChIKey is SCNYAZRPYTWYNB-CAIDZTQNSA-N. The full InChI is InChI=1S/C20H33FO5.Na.H/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25;;/h8,13-15,17,19-20,22-23H,2-7,9-12H2,1H3,(H,24,25);;/q;+1;-1/b16-8-;;/t13-,14-,15+,17-,19+,20-;;/m0../s1.
What are the key properties of sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride?
sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride has a molecular weight of 396.48 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride is sourced from PubChem (CID 173405959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).