2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

C46H80GdN9O33 — CID 24898394

About 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (PubChem CID 24898394) has the molecular formula C46H80GdN9O33 and a molecular weight of 1444.43 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

Molecular Properties

• Compound Name: 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• PubChem CID: 24898394
• Molecular Formula: C46H80GdN9O33
• Molecular Weight: 1444.43 g/mol
• Exact Mass: 1444.41
• IUPAC Name: 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• SMILES: O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/C(O)[C@H](O)[C@H](OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/C(O)[C@H](O)[C@@H](OC1OC(CO)C(O)C(O)C1O)C(O)CO.[Gd+3]
• InChI: InChI=1S/C46H81N9O32.Gd.H2O/c56-16-24(62)43(86-45-41(80)39(78)37(76)26(18-58)84-45)35(74)22(60)9-51-82-20-30(66)49-3-1-47-28(64)11-54(14-33(70)71)7-5-53(13-32(68)69)6-8-55(15-34(72)73)12-29(65)48-2-4-50-31(67)21-83-52-10-23(61)36(75)44(25(63)17-57)87-46-42(81)40(79)38(77)27(19-59)85-46;;/h9-10,22-27,35-46,56-63,74-81H,1-8,11-21H2,(H,47,64)(H,48,65)(H,49,66)(H,50,67)(H,68,69)(H,70,71)(H,72,73);;1H2/q;+3;/p-3/b51-9+,52-10+;;/t22?,23?,24?,25?,26?,27?,35-,36-,37?,38?,39?,40?,41?,42?,43-,44+,45?,46?;;/m0../s1
• InChIKey: VANQGTVSLWAKJC-MQVUPMMOSA-K
• XLogP: -20.69
• TPSA: 681.79 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.43
LogP ≤ 5	-20.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The IUPAC name of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (CID 24898394) is 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

What is the SMILES notation for 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The canonical SMILES for 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/C(O)[C@H](O)[C@H](OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/C(O)[C@H](O)[C@@H](OC1OC(CO)C(O)C(O)C1O)C(O)CO.[Gd+3].

What is the InChIKey of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The InChIKey is VANQGTVSLWAKJC-MQVUPMMOSA-K. The full InChI is InChI=1S/C46H81N9O32.Gd.H2O/c56-16-24(62)43(86-45-41(80)39(78)37(76)26(18-58)84-45)35(74)22(60)9-51-82-20-30(66)49-3-1-47-28(64)11-54(14-33(70)71)7-5-53(13-32(68)69)6-8-55(15-34(72)73)12-29(65)48-2-4-50-31(67)21-83-52-10-23(61)36(75)44(25(63)17-57)87-46-42(81)40(79)38(77)27(19-59)85-46;;/h9-10,22-27,35-46,56-63,74-81H,1-8,11-21H2,(H,47,64)(H,48,65)(H,49,66)(H,50,67)(H,68,69)(H,70,71)(H,72,73);;1H2/q;+3;/p-3/b51-9+,52-10+;;/t22?,23?,24?,25?,26?,27?,35-,36-,37?,38?,39?,40?,41?,42?,43-,44+,45?,46?;;/m0../s1.

What are the key properties of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate has a molecular weight of 1444.43 g/mol, XLogP of -20.69, 44 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is sourced from PubChem (CID 24898394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).