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

C42H51N2NaO18 — CID 46232470

IUPACsodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILESO=C(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](COCc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C42H52N2O18.Na/c45-19-29-34(50)37(35(51)39(60-29)59-28-15-16-58-30(33(28)49)21-57-20-22-11-13-24(14-12-22)23-7-3-1-4-8-23)62-42(40(53)54)17-26(46)31(44-41(55)56)36(61-42)32(48)27(47)18-43-38(52)25-9-5-2-6-10-25;/h1-14,26-37,39,44-51H,15-21H2,(H,43,52)(H,53,54)(H,55,56);/q;+1/p-1/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37-,39+,42-;/m0./s1
InChIKeyWUEDKSVPMHRYPJ-SVMGARHNSA-M
MW894.86 g/mol
LogP-5.38
Rot. Bonds17

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

sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate (PubChem CID 46232470) has the molecular formula C42H51N2NaO18 and a molecular weight of 894.86 g/mol. Its IUPAC name is sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
PubChem CID46232470
Molecular FormulaC42H51N2NaO18
Molecular Weight894.86 g/mol
Exact Mass894.30
IUPAC Namesodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILESO=C(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](COCc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C42H52N2O18.Na/c45-19-29-34(50)37(35(51)39(60-29)59-28-15-16-58-30(33(28)49)21-57-20-22-11-13-24(14-12-22)23-7-3-1-4-8-23)62-42(40(53)54)17-26(46)31(44-41(55)56)36(61-42)32(48)27(47)18-43-38(52)25-9-5-2-6-10-25;/h1-14,26-37,39,44-51H,15-21H2,(H,43,52)(H,53,54)(H,55,56);/q;+1/p-1/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37-,39+,42-;/m0./s1
InChIKeyWUEDKSVPMHRYPJ-SVMGARHNSA-M
XLogP-5.38
TPSA315.55 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.86
LogP ≤ 5-5.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]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)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate (CID 46232470) is sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate is O=C(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](COCc4ccc(-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)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The InChIKey is WUEDKSVPMHRYPJ-SVMGARHNSA-M. The full InChI is InChI=1S/C42H52N2O18.Na/c45-19-29-34(50)37(35(51)39(60-29)59-28-15-16-58-30(33(28)49)21-57-20-22-11-13-24(14-12-22)23-7-3-1-4-8-23)62-42(40(53)54)17-26(46)31(44-41(55)56)36(61-42)32(48)27(47)18-43-38(52)25-9-5-2-6-10-25;/h1-14,26-37,39,44-51H,15-21H2,(H,43,52)(H,53,54)(H,55,56);/q;+1/p-1/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37-,39+,42-;/m0./s1.
What are the key properties of sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate has a molecular weight of 894.86 g/mol, XLogP of -5.38, 17 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 46232470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).