sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C26H41NaO6 — CID 23717339

IUPACsodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCCCC(CCC)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C26H42O6.Na/c1-4-7-19(8-5-2)26(31)32-23-10-6-9-18-12-11-17(3)22(25(18)23)14-13-20(27)15-21(28)16-24(29)30;/h9,11-12,17,19-23,25,27-28H,4-8,10,13-16H2,1-3H3,(H,29,30);/q;+1/p-1/t17-,20+,21+,22-,23-,25-;/m0./s1
InChIKeyVAQXLSLMQCUWLM-WWSHWUHPSA-M
MW472.60 g/mol
LogP0.31
Rot. Bonds13

About sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23717339) has the molecular formula C26H41NaO6 and a molecular weight of 472.60 g/mol. Its IUPAC name is sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23717339
Molecular FormulaC26H41NaO6
Molecular Weight472.60 g/mol
Exact Mass472.28
IUPAC Namesodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCCCC(CCC)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C26H42O6.Na/c1-4-7-19(8-5-2)26(31)32-23-10-6-9-18-12-11-17(3)22(25(18)23)14-13-20(27)15-21(28)16-24(29)30;/h9,11-12,17,19-23,25,27-28H,4-8,10,13-16H2,1-3H3,(H,29,30);/q;+1/p-1/t17-,20+,21+,22-,23-,25-;/m0./s1
InChIKeyVAQXLSLMQCUWLM-WWSHWUHPSA-M
XLogP0.31
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666321
7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 23259248
[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118241405
(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 10137177
[8-(7-hydroperoxy-3,5-dihydroxyheptyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18714724
(3R,5R)-7-[(1S,2S,8S,8aR)-8-(2-ethyl-2-methylbutanoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666317
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
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
7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18943866
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-8-(2-butylhexanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67838926
(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,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155486030

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 23717339) is sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is CCCC(CCC)C(=O)O[C@H]1CCC=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,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is VAQXLSLMQCUWLM-WWSHWUHPSA-M. The full InChI is InChI=1S/C26H42O6.Na/c1-4-7-19(8-5-2)26(31)32-23-10-6-9-18-12-11-17(3)22(25(18)23)14-13-20(27)15-21(28)16-24(29)30;/h9,11-12,17,19-23,25,27-28H,4-8,10,13-16H2,1-3H3,(H,29,30);/q;+1/p-1/t17-,20+,21+,22-,23-,25-;/m0./s1.
What are the key properties of sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 472.60 g/mol, XLogP of 0.31, 13 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,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23717339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).