[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C58H56N7O10+ — CID 102033494

IUPAC[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCO[C@@H]1[C@H](N(C)C(=O)COCCOCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)C[C@H]2O[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C58H55N7O10/c1-61(2)32-16-19-37-44(26-32)74-45-27-33(62(3)4)17-20-38(45)48(37)34-18-15-31(25-39(34)58(69)70)55(67)59-21-22-72-23-24-73-30-46(66)63(5)43-28-47-64-41-13-9-8-12-36(41)50-51-40(29-60-56(51)68)49-35-11-7-10-14-42(35)65(52(49)53(50)64)57(75-47)54(43)71-6/h7-20,25-27,43,47,54,57H,21-24,28-30H2,1-6H3,(H2-,59,60,67,68,69,70)/p+1/t43-,47-,54-,57+/m1/s1
InChIKeyOBKDLRKRYISYRP-GKCOWQEUSA-O
MW1011.12 g/mol
LogP7.20
Rot. Bonds14

About [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 102033494) has the molecular formula C58H56N7O10+ and a molecular weight of 1011.12 g/mol. Its IUPAC name is [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID102033494
Molecular FormulaC58H56N7O10+
Molecular Weight1011.12 g/mol
Exact Mass1010.41
IUPAC Name[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCO[C@@H]1[C@H](N(C)C(=O)COCCOCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)C[C@H]2O[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C58H55N7O10/c1-61(2)32-16-19-37-44(26-32)74-45-27-33(62(3)4)17-20-38(45)48(37)34-18-15-31(25-39(34)58(69)70)55(67)59-21-22-72-23-24-73-30-46(66)63(5)43-28-47-64-41-13-9-8-12-36(41)50-51-40(29-60-56(51)68)49-35-11-7-10-14-42(35)65(52(49)53(50)64)57(75-47)54(43)71-6/h7-20,25-27,43,47,54,57H,21-24,28-30H2,1-6H3,(H2-,59,60,67,68,69,70)/p+1/t43-,47-,54-,57+/m1/s1
InChIKeyOBKDLRKRYISYRP-GKCOWQEUSA-O
XLogP7.20
TPSA181.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.12
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid
CID 142378898
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[9-[2-carboxy-4-[[11-[hydroxy(naphthalen-1-yloxy)phosphoryl]oxy-11-oxoundecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11216615
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[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
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[5-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 138542483
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
[9-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172945155
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
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

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 102033494) is [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CO[C@@H]1[C@H](N(C)C(=O)COCCOCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)C[C@H]2O[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is OBKDLRKRYISYRP-GKCOWQEUSA-O. The full InChI is InChI=1S/C58H55N7O10/c1-61(2)32-16-19-37-44(26-32)74-45-27-33(62(3)4)17-20-38(45)48(37)34-18-15-31(25-39(34)58(69)70)55(67)59-21-22-72-23-24-73-30-46(66)63(5)43-28-47-64-41-13-9-8-12-36(41)50-51-40(29-60-56(51)68)49-35-11-7-10-14-42(35)65(52(49)53(50)64)57(75-47)54(43)71-6/h7-20,25-27,43,47,54,57H,21-24,28-30H2,1-6H3,(H2-,59,60,67,68,69,70)/p+1/t43-,47-,54-,57+/m1/s1.
What are the key properties of [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1011.12 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 102033494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).