disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate

C33H37NNa2O14S — CID 54613773

IUPACdisodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
SMILESO=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NS(=O)(=O)[O-])[C@@H](OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C33H39NO14S.2Na/c35-16-23-27(47-33-26(37)29(25(36)30(48-33)31(38)39)44-18-21-12-6-2-7-13-21)28(43-17-20-10-4-1-5-11-20)24(34-49(40,41)42)32(46-23)45-19-22-14-8-3-9-15-22;;/h1-15,23-30,32-37H,16-19H2,(H,38,39)(H,40,41,42);;/q;2*+1/p-2/t23-,24-,25+,26-,27-,28-,29+,30-,32+,33-;;/m1../s1
InChIKeyFJGSGFYFHRVPPD-GDNVVKENSA-L
MW749.70 g/mol
LogP-6.90
Rot. Bonds15

About disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate

disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 54613773) has the molecular formula C33H37NNa2O14S and a molecular weight of 749.70 g/mol. Its IUPAC name is disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID54613773
Molecular FormulaC33H37NNa2O14S
Molecular Weight749.70 g/mol
Exact Mass749.17
IUPAC Namedisodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
SMILESO=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NS(=O)(=O)[O-])[C@@H](OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C33H39NO14S.2Na/c35-16-23-27(47-33-26(37)29(25(36)30(48-33)31(38)39)44-18-21-12-6-2-7-13-21)28(43-17-20-10-4-1-5-11-20)24(34-49(40,41)42)32(46-23)45-19-22-14-8-3-9-15-22;;/h1-15,23-30,32-37H,16-19H2,(H,38,39)(H,40,41,42);;/q;2*+1/p-2/t23-,24-,25+,26-,27-,28-,29+,30-,32+,33-;;/m1../s1
InChIKeyFJGSGFYFHRVPPD-GDNVVKENSA-L
XLogP-6.90
TPSA225.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 5-6.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate (CID 54613773) is disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate is O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NS(=O)(=O)[O-])[C@@H](OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is FJGSGFYFHRVPPD-GDNVVKENSA-L. The full InChI is InChI=1S/C33H39NO14S.2Na/c35-16-23-27(47-33-26(37)29(25(36)30(48-33)31(38)39)44-18-21-12-6-2-7-13-21)28(43-17-20-10-4-1-5-11-20)24(34-49(40,41)42)32(46-23)45-19-22-14-8-3-9-15-22;;/h1-15,23-30,32-37H,16-19H2,(H,38,39)(H,40,41,42);;/q;2*+1/p-2/t23-,24-,25+,26-,27-,28-,29+,30-,32+,33-;;/m1../s1.
What are the key properties of disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 749.70 g/mol, XLogP of -6.90, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-bis(phenylmethoxy)-5-(sulfonatoamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 54613773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).