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

C24H37NaO6 — CID 45359016

IUPACsodium (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
SMILES[2H]C([2H])([2H])[C@@H](CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C24H38O6.Na/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1/i3D3;
InChIKeyLXZBFUBRYYVRQJ-XZLALCCBSA-M
MW447.56 g/mol
LogP-0.62
Rot. Bonds11

About 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

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 (PubChem CID 45359016) has the molecular formula C24H37NaO6 and a molecular weight of 447.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID45359016
Molecular FormulaC24H37NaO6
Molecular Weight447.56 g/mol
Exact Mass447.27
IUPAC Namesodium (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
SMILES[2H]C([2H])([2H])[C@@H](CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C24H38O6.Na/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1/i3D3;
InChIKeyLXZBFUBRYYVRQJ-XZLALCCBSA-M
XLogP-0.62
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[(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
[3,7-dimethyl-8-(3,5,7-trihydroxyheptyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20678451
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
[(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
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
(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
[(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
(3R,5R)-7-[(1S,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 35028359
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 143811063
[(1S,3S,7S,8S)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 71070941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])[C@@H](CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+].
What is the InChIKey of 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?
The InChIKey is LXZBFUBRYYVRQJ-XZLALCCBSA-M. The full InChI is InChI=1S/C24H38O6.Na/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1/i3D3;.
What are the key properties of 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?
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 has a molecular weight of 447.56 g/mol, XLogP of -0.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45359016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).