[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C45H51N4O16+ — CID 132512510

IUPAC[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCC(=O)Nc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C45H50N4O16/c1-48(2)23-8-13-27-30(16-23)62-31-17-24(49(3)4)9-14-28(31)35(27)29-15-21(5-12-26(29)43(59)60)42(58)46-18-34(52)47-22-6-10-25(11-7-22)61-44-40(57)38(55)41(33(20-51)64-44)65-45-39(56)37(54)36(53)32(19-50)63-45/h5-17,32-33,36-41,44-45,50-51,53-57H,18-20H2,1-4H3,(H2-,46,47,52,58,59,60)/p+1/t32-,33-,36+,37+,38-,39-,40-,41-,44-,45+/m1/s1
InChIKeyJLDXJYUOSWPTPA-SQLSYIRHSA-O
MW903.91 g/mol
LogP-0.63
Rot. Bonds13

About [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 132512510) has the molecular formula C45H51N4O16+ and a molecular weight of 903.91 g/mol. Its IUPAC name is [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID132512510
Molecular FormulaC45H51N4O16+
Molecular Weight903.91 g/mol
Exact Mass903.33
IUPAC Name[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCC(=O)Nc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C45H50N4O16/c1-48(2)23-8-13-27-30(16-23)62-31-17-24(49(3)4)9-14-28(31)35(27)29-15-21(5-12-26(29)43(59)60)42(58)46-18-34(52)47-22-6-10-25(11-7-22)61-44-40(57)38(55)41(33(20-51)64-44)65-45-39(56)37(54)36(53)32(19-50)63-45/h5-17,32-33,36-41,44-45,50-51,53-57H,18-20H2,1-4H3,(H2-,46,47,52,58,59,60)/p+1/t32-,33-,36+,37+,38-,39-,40-,41-,44-,45+/m1/s1
InChIKeyJLDXJYUOSWPTPA-SQLSYIRHSA-O
XLogP-0.63
TPSA293.42 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.91
LogP ≤ 5-0.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
5-[2-[3-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-6-[2-[(2-aminobenzoyl)amino]ethoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropanoylamino]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177478094
[9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 66887247
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
[9-[2-carboxy-4-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102514796
4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101397474
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 132512510) is [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCC(=O)Nc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is JLDXJYUOSWPTPA-SQLSYIRHSA-O. The full InChI is InChI=1S/C45H50N4O16/c1-48(2)23-8-13-27-30(16-23)62-31-17-24(49(3)4)9-14-28(31)35(27)29-15-21(5-12-26(29)43(59)60)42(58)46-18-34(52)47-22-6-10-25(11-7-22)61-44-40(57)38(55)41(33(20-51)64-44)65-45-39(56)37(54)36(53)32(19-50)63-45/h5-17,32-33,36-41,44-45,50-51,53-57H,18-20H2,1-4H3,(H2-,46,47,52,58,59,60)/p+1/t32-,33-,36+,37+,38-,39-,40-,41-,44-,45+/m1/s1.
What are the key properties of [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 903.91 g/mol, XLogP of -0.63, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 132512510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).