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

C32H47N4NaO8 — CID 24759795

IUPACsodium;(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
SMILESCC[C@H](C)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.Cn1c(=O)c2c(ncn2C)n(C)c1=O.[Na+]
InChIInChI=1S/C24H38O6.C8H10N4O2.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;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);4H,1-3H3;/q;;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;;/m0../s1
InChIKeyQUWMPVWJSAJGCZ-WGLAZWSNSA-M
MW638.74 g/mol
LogP-1.64
Rot. Bonds10

About 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

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 (PubChem CID 24759795) has the molecular formula C32H47N4NaO8 and a molecular weight of 638.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID24759795
Molecular FormulaC32H47N4NaO8
Molecular Weight638.74 g/mol
Exact Mass638.33
IUPAC Namesodium;(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
SMILESCC[C@H](C)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.Cn1c(=O)c2c(ncn2C)n(C)c1=O.[Na+]
InChIInChI=1S/C24H38O6.C8H10N4O2.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;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);4H,1-3H3;/q;;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;;/m0../s1
InChIKeyQUWMPVWJSAJGCZ-WGLAZWSNSA-M
XLogP-1.64
TPSA168.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)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.Cn1c(=O)c2c(ncn2C)n(C)c1=O.[Na+].
What is the InChIKey of 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?
The InChIKey is QUWMPVWJSAJGCZ-WGLAZWSNSA-M. The full InChI is InChI=1S/C24H38O6.C8H10N4O2.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;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);4H,1-3H3;/q;;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 638.74 g/mol, XLogP of -1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 24759795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).