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

C57H72N6O21 — CID 177478094

IUPAC5-[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
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](OCCC(=O)NCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)[O-])c3)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](COCCNC(=O)c3ccccc3N)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C57H72N6O21/c1-27-43(66)46(69)48(71)55(79-27)84-51-50(83-56-49(72)47(70)44(67)40(82-56)26-77-21-19-61-53(74)32-8-6-7-9-36(32)58)45(68)39(25-64)81-57(51)78-20-16-41(65)59-17-18-60-52(73)28-10-13-31(35(22-28)54(75)76)42-33-14-11-29(62(2)3)23-37(33)80-38-24-30(63(4)5)12-15-34(38)42/h6-15,22-24,27,39-40,43-51,55-57,64,66-72H,16-21,25-26H2,1-5H3,(H5-,58,59,60,61,65,73,74,75,76)/t27-,39+,40+,43+,44-,45-,46+,47-,48-,49+,50-,51+,55-,56+,57+/m0/s1
InChIKeyAQNRULFDMNMXIE-JWNYJUCISA-N
MW1177.22 g/mol
LogP-3.57
Rot. Bonds22

About 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

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 (PubChem CID 177478094) has the molecular formula C57H72N6O21 and a molecular weight of 1177.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177478094
Molecular FormulaC57H72N6O21
Molecular Weight1177.22 g/mol
Exact Mass1176.48
IUPAC Name5-[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
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](OCCC(=O)NCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)[O-])c3)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](COCCNC(=O)c3ccccc3N)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C57H72N6O21/c1-27-43(66)46(69)48(71)55(79-27)84-51-50(83-56-49(72)47(70)44(67)40(82-56)26-77-21-19-61-53(74)32-8-6-7-9-36(32)58)45(68)39(25-64)81-57(51)78-20-16-41(65)59-17-18-60-52(73)28-10-13-31(35(22-28)54(75)76)42-33-14-11-29(62(2)3)23-37(33)80-38-24-30(63(4)5)12-15-34(38)42/h6-15,22-24,27,39-40,43-51,55-57,64,66-72H,16-21,25-26H2,1-5H3,(H5-,58,59,60,61,65,73,74,75,76)/t27-,39+,40+,43+,44-,45-,46+,47-,48-,49+,50-,51+,55-,56+,57+/m0/s1
InChIKeyAQNRULFDMNMXIE-JWNYJUCISA-N
XLogP-3.57
TPSA399.29 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.22
LogP ≤ 5-3.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCC(=O)NCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)[O-])c3)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](COCCNC(=O)c3ccccc3N)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is AQNRULFDMNMXIE-JWNYJUCISA-N. The full InChI is InChI=1S/C57H72N6O21/c1-27-43(66)46(69)48(71)55(79-27)84-51-50(83-56-49(72)47(70)44(67)40(82-56)26-77-21-19-61-53(74)32-8-6-7-9-36(32)58)45(68)39(25-64)81-57(51)78-20-16-41(65)59-17-18-60-52(73)28-10-13-31(35(22-28)54(75)76)42-33-14-11-29(62(2)3)23-37(33)80-38-24-30(63(4)5)12-15-34(38)42/h6-15,22-24,27,39-40,43-51,55-57,64,66-72H,16-21,25-26H2,1-5H3,(H5-,58,59,60,61,65,73,74,75,76)/t27-,39+,40+,43+,44-,45-,46+,47-,48-,49+,50-,51+,55-,56+,57+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1177.22 g/mol, XLogP of -3.57, 22 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177478094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).