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

C39H60N2Na2O21Si — CID 44564540

IUPACdisodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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](OCC[Si](C)(C)C)O[C@H](CO[C@@H](Cc2ccccc2)C(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O2)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C39H62N2O21Si.2Na/c1-18(44)40-26-21(46)14-39(38(54)55,61-33(26)28(48)22(47)15-42)62-34-29(49)24(16-43)58-37(31(34)51)60-32-27(41-19(2)45)36(56-11-12-63(3,4)5)59-25(30(32)50)17-57-23(35(52)53)13-20-9-7-6-8-10-20;;/h6-10,21-34,36-37,42-43,46-51H,11-17H2,1-5H3,(H,40,44)(H,41,45)(H,52,53)(H,54,55);;/q;2*+1/p-2/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,36+,37-,39-;;/m0../s1
InChIKeyMIILSFQYBUXZSM-AXNAGIOKSA-L
MW966.97 g/mol
LogP-12.66
Rot. Bonds21

About disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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 44564540) has the molecular formula C39H60N2Na2O21Si and a molecular weight of 966.97 g/mol. Its IUPAC name is disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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 CID44564540
Molecular FormulaC39H60N2Na2O21Si
Molecular Weight966.97 g/mol
Exact Mass966.33
IUPAC Namedisodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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](OCC[Si](C)(C)C)O[C@H](CO[C@@H](Cc2ccccc2)C(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O2)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C39H62N2O21Si.2Na/c1-18(44)40-26-21(46)14-39(38(54)55,61-33(26)28(48)22(47)15-42)62-34-29(49)24(16-43)58-37(31(34)51)60-32-27(41-19(2)45)36(56-11-12-63(3,4)5)59-25(30(32)50)17-57-23(35(52)53)13-20-9-7-6-8-10-20;;/h6-10,21-34,36-37,42-43,46-51H,11-17H2,1-5H3,(H,40,44)(H,41,45)(H,52,53)(H,54,55);;/q;2*+1/p-2/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,36+,37-,39-;;/m0../s1
InChIKeyMIILSFQYBUXZSM-AXNAGIOKSA-L
XLogP-12.66
TPSA364.91 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.97
LogP ≤ 5-12.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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 44564540) is disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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](OCC[Si](C)(C)C)O[C@H](CO[C@@H](Cc2ccccc2)C(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O2)[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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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 MIILSFQYBUXZSM-AXNAGIOKSA-L. The full InChI is InChI=1S/C39H62N2O21Si.2Na/c1-18(44)40-26-21(46)14-39(38(54)55,61-33(26)28(48)22(47)15-42)62-34-29(49)24(16-43)58-37(31(34)51)60-32-27(41-19(2)45)36(56-11-12-63(3,4)5)59-25(30(32)50)17-57-23(35(52)53)13-20-9-7-6-8-10-20;;/h6-10,21-34,36-37,42-43,46-51H,11-17H2,1-5H3,(H,40,44)(H,41,45)(H,52,53)(H,54,55);;/q;2*+1/p-2/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,36+,37-,39-;;/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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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 966.97 g/mol, XLogP of -12.66, 21 rotatable bonds, 10 hydrogen bond donors, and 21 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,5R,6R)-5-acetamido-2-[[(1S)-1-carboxylato-2-phenylethoxy]methyl]-3-hydroxy-6-(2-trimethylsilylethoxy)oxan-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 44564540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).