disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C32H45NNa2O19 — CID 44564550

IUPACdisodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](CO[C@@H](Cc4ccccc4)C(=O)[O-])[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C32H47NO19.2Na/c1-14(36)33-22-16(37)10-32(31(45)46,51-27(22)23(39)17(38)11-34)52-28-25(41)20(12-35)50-30(26(28)42)49-18-7-8-47-21(24(18)40)13-48-19(29(43)44)9-15-5-3-2-4-6-15;;/h2-6,16-28,30,34-35,37-42H,7-13H2,1H3,(H,33,36)(H,43,44)(H,45,46);;/q;2*+1/p-2/t16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,30+,32-;;/m0../s1
InChIKeyIVGXEKPUXJKZEZ-KKSXPMJRSA-L
MW793.68 g/mol
LogP-13.45
Rot. Bonds16

About disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 44564550) has the molecular formula C32H45NNa2O19 and a molecular weight of 793.68 g/mol. Its IUPAC name is disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID44564550
Molecular FormulaC32H45NNa2O19
Molecular Weight793.68 g/mol
Exact Mass793.24
IUPAC Namedisodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](CO[C@@H](Cc4ccccc4)C(=O)[O-])[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C32H47NO19.2Na/c1-14(36)33-22-16(37)10-32(31(45)46,51-27(22)23(39)17(38)11-34)52-28-25(41)20(12-35)50-30(26(28)42)49-18-7-8-47-21(24(18)40)13-48-19(29(43)44)9-15-5-3-2-4-6-15;;/h2-6,16-28,30,34-35,37-42H,7-13H2,1H3,(H,33,36)(H,43,44)(H,45,46);;/q;2*+1/p-2/t16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,30+,32-;;/m0../s1
InChIKeyIVGXEKPUXJKZEZ-KKSXPMJRSA-L
XLogP-13.45
TPSA326.58 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.68
LogP ≤ 5-13.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 44564550) is disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](CO[C@@H](Cc4ccccc4)C(=O)[O-])[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is IVGXEKPUXJKZEZ-KKSXPMJRSA-L. The full InChI is InChI=1S/C32H47NO19.2Na/c1-14(36)33-22-16(37)10-32(31(45)46,51-27(22)23(39)17(38)11-34)52-28-25(41)20(12-35)50-30(26(28)42)49-18-7-8-47-21(24(18)40)13-48-19(29(43)44)9-15-5-3-2-4-6-15;;/h2-6,16-28,30,34-35,37-42H,7-13H2,1H3,(H,33,36)(H,43,44)(H,45,46);;/q;2*+1/p-2/t16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,30+,32-;;/m0../s1.
What are the key properties of disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 793.68 g/mol, XLogP of -13.45, 16 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 44564550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).