sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate

C31H54NNaO18 — CID 59690878

IUPACsodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate
SMILESCCC1C(COCC(=O)NC)OC(COCC2C(CO)OC(COCC3C(COCC(=O)[O-])OC(COC)C(O)C3O)C(O)C2O)C(O)C1O.[Na+]
InChIInChI=1S/C31H55NO18.Na/c1-4-15-19(9-46-13-24(34)32-2)49-23(30(41)26(15)37)12-44-6-16-18(5-33)48-22(31(42)27(16)38)11-45-7-17-20(10-47-14-25(35)36)50-21(8-43-3)29(40)28(17)39;/h15-23,26-31,33,37-42H,4-14H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1
InChIKeyFBUCYBOCPPACES-UHFFFAOYSA-M
MW751.75 g/mol
LogP-9.08
Rot. Bonds20

About sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate

sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate (PubChem CID 59690878) has the molecular formula C31H54NNaO18 and a molecular weight of 751.75 g/mol. Its IUPAC name is sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate.

Molecular Properties

Compound Namesodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate
PubChem CID59690878
Molecular FormulaC31H54NNaO18
Molecular Weight751.75 g/mol
Exact Mass751.32
IUPAC Namesodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate
SMILESCCC1C(COCC(=O)NC)OC(COCC2C(CO)OC(COCC3C(COCC(=O)[O-])OC(COC)C(O)C3O)C(O)C2O)C(O)C1O.[Na+]
InChIInChI=1S/C31H55NO18.Na/c1-4-15-19(9-46-13-24(34)32-2)49-23(30(41)26(15)37)12-44-6-16-18(5-33)48-22(31(42)27(16)38)11-45-7-17-20(10-47-14-25(35)36)50-21(8-43-3)29(40)28(17)39;/h15-23,26-31,33,37-42H,4-14H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1
InChIKeyFBUCYBOCPPACES-UHFFFAOYSA-M
XLogP-9.08
TPSA284.68 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.75
LogP ≤ 5-9.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate
CID 58331187
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 90899019
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 161244122
1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
CID 70791633
(2R,4S,5S)-2-[[(3S,4S,6R)-6-[[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 122542967
2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc
CID 158982746
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 59069030
2-[[6-[[6-[[6-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-propyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 59515151
2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 118881677
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799
(3R,4S,6S)-3-[[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 59859190

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate?
The IUPAC name of sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate (CID 59690878) is sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate.
What is the SMILES notation for sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate?
The canonical SMILES for sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate is CCC1C(COCC(=O)NC)OC(COCC2C(CO)OC(COCC3C(COCC(=O)[O-])OC(COC)C(O)C3O)C(O)C2O)C(O)C1O.[Na+].
What is the InChIKey of sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate?
The InChIKey is FBUCYBOCPPACES-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H55NO18.Na/c1-4-15-19(9-46-13-24(34)32-2)49-23(30(41)26(15)37)12-44-6-16-18(5-33)48-22(31(42)27(16)38)11-45-7-17-20(10-47-14-25(35)36)50-21(8-43-3)29(40)28(17)39;/h15-23,26-31,33,37-42H,4-14H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1.
What are the key properties of sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate?
sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate has a molecular weight of 751.75 g/mol, XLogP of -9.08, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate is sourced from PubChem (CID 59690878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).