23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione

C51H48N3O11+ — CID 162795166

IUPAC23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione
SMILESCNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c7c(O)c5c4OC4OC(CO3)C(O)C(OC#CCc3cccc5c3CN(CC7=O)C5=O)C4(O)CO)C3CCCC3C=C6)=C2[CH+]1
InChIInChI=1S/C51H47N3O11/c1-52-20-26-11-15-37-33(18-26)35(21-53-37)39-16-14-32-40(61-2)19-34-30-13-12-28-7-3-9-29(28)42(30)44-38(56)23-54-22-36-27(6-4-10-31(36)49(54)59)8-5-17-62-48-45(57)41(24-63-39)64-50(51(48,60)25-55)65-47(32)43(34)46(44)58/h4,6,10-16,18-19,21,28-29,39,41,45,48,50,52,55,57,60H,3,7-9,20,22-25H2,1-2H3/p+1
InChIKeyCYGWWDBVKIKASR-UHFFFAOYSA-O
MW878.95 g/mol
LogP4.43
Rot. Bonds5

About 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione

23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione (PubChem CID 162795166) has the molecular formula C51H48N3O11+ and a molecular weight of 878.95 g/mol. Its IUPAC name is 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione.

Molecular Properties

Compound Name23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione
PubChem CID162795166
Molecular FormulaC51H48N3O11+
Molecular Weight878.95 g/mol
Exact Mass878.33
IUPAC Name23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione
SMILESCNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c7c(O)c5c4OC4OC(CO3)C(O)C(OC#CCc3cccc5c3CN(CC7=O)C5=O)C4(O)CO)C3CCCC3C=C6)=C2[CH+]1
InChIInChI=1S/C51H47N3O11/c1-52-20-26-11-15-37-33(18-26)35(21-53-37)39-16-14-32-40(61-2)19-34-30-13-12-28-7-3-9-29(28)42(30)44-38(56)23-54-22-36-27(6-4-10-31(36)49(54)59)8-5-17-62-48-45(57)41(24-63-39)64-50(51(48,60)25-55)65-47(32)43(34)46(44)58/h4,6,10-16,18-19,21,28-29,39,41,45,48,50,52,55,57,60H,3,7-9,20,22-25H2,1-2H3/p+1
InChIKeyCYGWWDBVKIKASR-UHFFFAOYSA-O
XLogP4.43
TPSA188.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.95
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione?
The IUPAC name of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione (CID 162795166) is 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione.
What is the SMILES notation for 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione?
The canonical SMILES for 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione is CNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c7c(O)c5c4OC4OC(CO3)C(O)C(OC#CCc3cccc5c3CN(CC7=O)C5=O)C4(O)CO)C3CCCC3C=C6)=C2[CH+]1.
What is the InChIKey of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione?
The InChIKey is CYGWWDBVKIKASR-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H47N3O11/c1-52-20-26-11-15-37-33(18-26)35(21-53-37)39-16-14-32-40(61-2)19-34-30-13-12-28-7-3-9-29(28)42(30)44-38(56)23-54-22-36-27(6-4-10-31(36)49(54)59)8-5-17-62-48-45(57)41(24-63-39)64-50(51(48,60)25-55)65-47(32)43(34)46(44)58/h4,6,10-16,18-19,21,28-29,39,41,45,48,50,52,55,57,60H,3,7-9,20,22-25H2,1-2H3/p+1.
What are the key properties of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione?
23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione has a molecular weight of 878.95 g/mol, XLogP of 4.43, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),8,11,13,15,29(34),30,32,40-decaen-26-yne-38,43-dione is sourced from PubChem (CID 162795166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).