sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate

C26H41NaO4 — CID 58633666

IUPACsodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)C(CC[C@@H](C)CC(C)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C26H42O4.Na/c1-7-19(5)26(29)30-23-14-18(4)13-21-10-9-20(6)22(25(21)23)11-8-16(2)12-17(3)15-24(27)28;/h9-10,13,16-20,22-23,25H,7-8,11-12,14-15H2,1-6H3,(H,27,28);/q;+1/p-1/t16-,17?,18-,19+,20+,22?,23+,25+;/m1./s1
InChIKeyXNZYJIAGZVVLHZ-FJVZRUHCSA-M
MW440.60 g/mol
LogP1.94
Rot. Bonds10

About sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate

sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate (PubChem CID 58633666) has the molecular formula C26H41NaO4 and a molecular weight of 440.60 g/mol. Its IUPAC name is sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate.

Molecular Properties

Compound Namesodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate
PubChem CID58633666
Molecular FormulaC26H41NaO4
Molecular Weight440.60 g/mol
Exact Mass440.29
IUPAC Namesodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)C(CC[C@@H](C)CC(C)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C26H42O4.Na/c1-7-19(5)26(29)30-23-14-18(4)13-21-10-9-20(6)22(25(21)23)11-8-16(2)12-17(3)15-24(27)28;/h9-10,13,16-20,22-23,25H,7-8,11-12,14-15H2,1-6H3,(H,27,28);/q;+1/p-1/t16-,17?,18-,19+,20+,22?,23+,25+;/m1./s1
InChIKeyXNZYJIAGZVVLHZ-FJVZRUHCSA-M
XLogP1.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate with MolForge

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Related Compounds

(5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid
CID 58633667
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-(trideuteriomethyl)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 45359016
sodium (3R,5R)-7-[(1R,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 134774556
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373
[3,7-dimethyl-8-(3,5,7-trihydroxyheptyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20678451
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118240895
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 89079886
[(1S,7S,8S,8aR)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
CID 58819836
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;tris(hydroxymethyl)-methylazanium
CID 70357047
sodium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;1,3,7-trimethylpurine-2,6-dione
CID 24759795

Frequently Asked Questions

What is the IUPAC name of sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate?
The IUPAC name of sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate (CID 58633666) is sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate.
What is the SMILES notation for sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate?
The canonical SMILES for sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)C(CC[C@@H](C)CC(C)CC(=O)[O-])[C@H]21.[Na+].
What is the InChIKey of sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate?
The InChIKey is XNZYJIAGZVVLHZ-FJVZRUHCSA-M. The full InChI is InChI=1S/C26H42O4.Na/c1-7-19(5)26(29)30-23-14-18(4)13-21-10-9-20(6)22(25(21)23)11-8-16(2)12-17(3)15-24(27)28;/h9-10,13,16-20,22-23,25H,7-8,11-12,14-15H2,1-6H3,(H,27,28);/q;+1/p-1/t16-,17?,18-,19+,20+,22?,23+,25+;/m1./s1.
What are the key properties of sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate?
sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate has a molecular weight of 440.60 g/mol, XLogP of 1.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoate is sourced from PubChem (CID 58633666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).