disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate

C21H25NNa2O13 — CID 53309599

About disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate

disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 53309599) has the molecular formula C21H25NNa2O13 and a molecular weight of 545.41 g/mol. Its IUPAC name is disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 53309599
• Molecular Formula: C21H25NNa2O13
• Molecular Weight: 545.41 g/mol
• Exact Mass: 545.11
• IUPAC Name: disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
• SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc(/C=C/C(=O)[O-])cc3)O[C@@H]2C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C21H27NO13.2Na/c22-12-14(27)13(26)10(7-23)33-20(12)34-17-15(28)16(29)21(35-18(17)19(30)31)32-9-4-1-8(2-5-9)3-6-11(24)25;;/h1-6,10,12-18,20-21,23,26-29H,7,22H2,(H,24,25)(H,30,31);;/q;2*+1/p-2/b6-3+;;/t10-,12-,13-,14-,15-,16-,17+,18+,20-,21-;;/m1../s1
• InChIKey: CSHUUDRCLYOULL-MGGKTAEGSA-L
• XLogP: -11.82
• TPSA: 244.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	-11.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate (CID 53309599) is disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate is N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc(/C=C/C(=O)[O-])cc3)O[C@@H]2C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is CSHUUDRCLYOULL-MGGKTAEGSA-L. The full InChI is InChI=1S/C21H27NO13.2Na/c22-12-14(27)13(26)10(7-23)33-20(12)34-17-15(28)16(29)21(35-18(17)19(30)31)32-9-4-1-8(2-5-9)3-6-11(24)25;;/h1-6,10,12-18,20-21,23,26-29H,7,22H2,(H,24,25)(H,30,31);;/q;2*+1/p-2/b6-3+;;/t10-,12-,13-,14-,15-,16-,17+,18+,20-,21-;;/m1../s1.

What are the key properties of disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?

disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 545.41 g/mol, XLogP of -11.82, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4-[(E)-2-carboxylatoethenyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 53309599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).