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

C39H57N4NaO22 — CID 56670360

IUPACsodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccccc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIInChI=1S/C39H58N4O22.Na/c1-15(24(35(56)59-5)41-16(2)46)60-36-26(43-18(4)48)31(28(52)22(13-44)61-36)63-37-30(54)33(29(53)23(14-45)62-37)65-39(38(57)58)11-20(49)25(42-17(3)47)32(64-39)27(51)21(50)12-40-34(55)19-9-7-6-8-10-19;/h6-10,15,20-33,36-37,44-45,49-54H,11-14H2,1-5H3,(H,40,55)(H,41,46)(H,42,47)(H,43,48)(H,57,58);/q;+1/p-1/t15-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,36+,37+,39+;/m1./s1
InChIKeyFQTORGWOPKRRIE-YJQKFOBRSA-M
MW956.88 g/mol
LogP-10.88
Rot. Bonds19

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

sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 56670360) has the molecular formula C39H57N4NaO22 and a molecular weight of 956.88 g/mol. Its IUPAC name is sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
PubChem CID56670360
Molecular FormulaC39H57N4NaO22
Molecular Weight956.88 g/mol
Exact Mass956.34
IUPAC Namesodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccccc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIInChI=1S/C39H58N4O22.Na/c1-15(24(35(56)59-5)41-16(2)46)60-36-26(43-18(4)48)31(28(52)22(13-44)61-36)63-37-30(54)33(29(53)23(14-45)62-37)65-39(38(57)58)11-20(49)25(42-17(3)47)32(64-39)27(51)21(50)12-40-34(55)19-9-7-6-8-10-19;/h6-10,15,20-33,36-37,44-45,49-54H,11-14H2,1-5H3,(H,40,55)(H,41,46)(H,42,47)(H,43,48)(H,57,58);/q;+1/p-1/t15-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,36+,37+,39+;/m1./s1
InChIKeyFQTORGWOPKRRIE-YJQKFOBRSA-M
XLogP-10.88
TPSA400.05 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.88
LogP ≤ 5-10.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-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-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate (CID 56670360) is sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate is COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccccc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].
What is the InChIKey of sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?
The InChIKey is FQTORGWOPKRRIE-YJQKFOBRSA-M. The full InChI is InChI=1S/C39H58N4O22.Na/c1-15(24(35(56)59-5)41-16(2)46)60-36-26(43-18(4)48)31(28(52)22(13-44)61-36)63-37-30(54)33(29(53)23(14-45)62-37)65-39(38(57)58)11-20(49)25(42-17(3)47)32(64-39)27(51)21(50)12-40-34(55)19-9-7-6-8-10-19;/h6-10,15,20-33,36-37,44-45,49-54H,11-14H2,1-5H3,(H,40,55)(H,41,46)(H,42,47)(H,43,48)(H,57,58);/q;+1/p-1/t15-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,36+,37+,39+;/m1./s1.
What are the key properties of sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?
sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 956.88 g/mol, XLogP of -10.88, 19 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 56670360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).