sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate

C42H51N2NaO17 — CID 44564554

IUPACsodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C42H52N2O17.Na/c1-22(46)44-32-27(47)18-42(41(54)55,60-37(32)33(49)28(48)19-43-39(53)25-10-6-3-7-11-25)61-38-35(51)30(20-45)59-40(36(38)52)58-29-16-17-56-31(34(29)50)21-57-26-14-12-24(13-15-26)23-8-4-2-5-9-23;/h2-15,27-38,40,45,47-52H,16-21H2,1H3,(H,43,53)(H,44,46)(H,54,55);/q;+1/p-1/t27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37+,38-,40+,42-;/m0./s1
InChIKeyBYXITQUZUNDREG-WANFFSJISA-M
MW878.86 g/mol
LogP-5.65
Rot. Bonds16

About sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate

sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate (PubChem CID 44564554) has the molecular formula C42H51N2NaO17 and a molecular weight of 878.86 g/mol. Its IUPAC name is sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
PubChem CID44564554
Molecular FormulaC42H51N2NaO17
Molecular Weight878.86 g/mol
Exact Mass878.31
IUPAC Namesodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C42H52N2O17.Na/c1-22(46)44-32-27(47)18-42(41(54)55,60-37(32)33(49)28(48)19-43-39(53)25-10-6-3-7-11-25)61-38-35(51)30(20-45)59-40(36(38)52)58-29-16-17-56-31(34(29)50)21-57-26-14-12-24(13-15-26)23-8-4-2-5-9-23;/h2-15,27-38,40,45,47-52H,16-21H2,1H3,(H,43,53)(H,44,46)(H,54,55);/q;+1/p-1/t27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37+,38-,40+,42-;/m0./s1
InChIKeyBYXITQUZUNDREG-WANFFSJISA-M
XLogP-5.65
TPSA295.32 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.86
LogP ≤ 5-5.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate (CID 44564554) is sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].
What is the InChIKey of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The InChIKey is BYXITQUZUNDREG-WANFFSJISA-M. The full InChI is InChI=1S/C42H52N2O17.Na/c1-22(46)44-32-27(47)18-42(41(54)55,60-37(32)33(49)28(48)19-43-39(53)25-10-6-3-7-11-25)61-38-35(51)30(20-45)59-40(36(38)52)58-29-16-17-56-31(34(29)50)21-57-26-14-12-24(13-15-26)23-8-4-2-5-9-23;/h2-15,27-38,40,45,47-52H,16-21H2,1H3,(H,43,53)(H,44,46)(H,54,55);/q;+1/p-1/t27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37+,38-,40+,42-;/m0./s1.
What are the key properties of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate has a molecular weight of 878.86 g/mol, XLogP of -5.65, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenoxy)methyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 44564554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).