sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate

C23H36FNaO7 — CID 143811066

IUPACsodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CCF)[C@H]21.O=C([O-])C[C@H](O)CCO.[Na+]
InChIInChI=1S/C18H27FO3.C5H10O4.Na/c1-4-11(2)18(21)22-16-7-5-6-13-10-15(20)12(3)14(8-9-19)17(13)16;6-2-1-4(7)3-5(8)9;/h5-6,10-12,14-17,20H,4,7-9H2,1-3H3;4,6-7H,1-3H2,(H,8,9);/q;;+1/p-1/t11-,12+,14-,15+,16-,17-;4-;/m01./s1
InChIKeyRUKUSCNHTPJMAH-KRYBBDFBSA-M
MW466.52 g/mol
LogP-1.69
Rot. Bonds9

About sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate

sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate (PubChem CID 143811066) has the molecular formula C23H36FNaO7 and a molecular weight of 466.52 g/mol. Its IUPAC name is sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate.

Molecular Properties

Compound Namesodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate
PubChem CID143811066
Molecular FormulaC23H36FNaO7
Molecular Weight466.52 g/mol
Exact Mass466.23
IUPAC Namesodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CCF)[C@H]21.O=C([O-])C[C@H](O)CCO.[Na+]
InChIInChI=1S/C18H27FO3.C5H10O4.Na/c1-4-11(2)18(21)22-16-7-5-6-13-10-15(20)12(3)14(8-9-19)17(13)16;6-2-1-4(7)3-5(8)9;/h5-6,10-12,14-17,20H,4,7-9H2,1-3H3;4,6-7H,1-3H2,(H,8,9);/q;;+1/p-1/t11-,12+,14-,15+,16-,17-;4-;/m01./s1
InChIKeyRUKUSCNHTPJMAH-KRYBBDFBSA-M
XLogP-1.69
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate?
The IUPAC name of sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate (CID 143811066) is sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate.
What is the SMILES notation for sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate?
The canonical SMILES for sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate is CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CCF)[C@H]21.O=C([O-])C[C@H](O)CCO.[Na+].
What is the InChIKey of sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate?
The InChIKey is RUKUSCNHTPJMAH-KRYBBDFBSA-M. The full InChI is InChI=1S/C18H27FO3.C5H10O4.Na/c1-4-11(2)18(21)22-16-7-5-6-13-10-15(20)12(3)14(8-9-19)17(13)16;6-2-1-4(7)3-5(8)9;/h5-6,10-12,14-17,20H,4,7-9H2,1-3H3;4,6-7H,1-3H2,(H,8,9);/q;;+1/p-1/t11-,12+,14-,15+,16-,17-;4-;/m01./s1.
What are the key properties of sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate?
sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate has a molecular weight of 466.52 g/mol, XLogP of -1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate is sourced from PubChem (CID 143811066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).