4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid

C62H61N3O23 — CID 163146976

IUPAC4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid
SMILESO=C1CC(CO)CC23OC(=O)C4(CC#CC(C(=O)O)(O2)C(O)(O)C(O)C3O)OC23Oc5cc6oc(-c7cc(O)c(O)c(CCO)c7)cc(=O)c6c(O)c5C(C5=CNC6NC7C=CCC(C7)C6=C5)C=C2C(CCC1O)c1[nH]ccc1C#CCC4(O)C(O)C3O
InChIInChI=1S/C62H61N3O23/c66-15-10-30-17-31(20-41(71)48(30)72)42-22-40(70)46-43(84-42)23-44-45(49(46)73)35(32-19-36-29-4-1-6-33(18-29)65-54(36)64-25-32)21-37-34-7-8-38(68)39(69)16-27(26-67)24-60-51(75)53(77)62(82,83)58(87-60,55(78)79)12-3-13-59(56(80)86-60)57(81,11-2-5-28-9-14-63-47(28)34)50(74)52(76)61(37,85-44)88-59/h1,6,9,14,17,19-23,25,27,29,33-35,38,50-54,63-68,71-77,81-83H,4,7-8,10-11,13,15-16,18,24,26H2,(H,78,79)
InChIKeyLYNMGGWRJXPPNG-UHFFFAOYSA-N
MW1216.17 g/mol
LogP-1.01
Rot. Bonds6

About 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid

4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid (PubChem CID 163146976) has the molecular formula C62H61N3O23 and a molecular weight of 1216.17 g/mol. Its IUPAC name is 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid.

Molecular Properties

Compound Name4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid
PubChem CID163146976
Molecular FormulaC62H61N3O23
Molecular Weight1216.17 g/mol
Exact Mass1215.37
IUPAC Name4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid
SMILESO=C1CC(CO)CC23OC(=O)C4(CC#CC(C(=O)O)(O2)C(O)(O)C(O)C3O)OC23Oc5cc6oc(-c7cc(O)c(O)c(CCO)c7)cc(=O)c6c(O)c5C(C5=CNC6NC7C=CCC(C7)C6=C5)C=C2C(CCC1O)c1[nH]ccc1C#CCC4(O)C(O)C3O
InChIInChI=1S/C62H61N3O23/c66-15-10-30-17-31(20-41(71)48(30)72)42-22-40(70)46-43(84-42)23-44-45(49(46)73)35(32-19-36-29-4-1-6-33(18-29)65-54(36)64-25-32)21-37-34-7-8-38(68)39(69)16-27(26-67)24-60-51(75)53(77)62(82,83)58(87-60,55(78)79)12-3-13-59(56(80)86-60)57(81,11-2-5-28-9-14-63-47(28)34)50(74)52(76)61(37,85-44)88-59/h1,6,9,14,17,19-23,25,27,29,33-35,38,50-54,63-68,71-77,81-83H,4,7-8,10-11,13,15-16,18,24,26H2,(H,78,79)
InChIKeyLYNMGGWRJXPPNG-UHFFFAOYSA-N
XLogP-1.01
TPSA441.41 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.17
LogP ≤ 5-1.01
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid?
The IUPAC name of 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid (CID 163146976) is 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid.
What is the SMILES notation for 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid?
The canonical SMILES for 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid is O=C1CC(CO)CC23OC(=O)C4(CC#CC(C(=O)O)(O2)C(O)(O)C(O)C3O)OC23Oc5cc6oc(-c7cc(O)c(O)c(CCO)c7)cc(=O)c6c(O)c5C(C5=CNC6NC7C=CCC(C7)C6=C5)C=C2C(CCC1O)c1[nH]ccc1C#CCC4(O)C(O)C3O.
What is the InChIKey of 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid?
The InChIKey is LYNMGGWRJXPPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61N3O23/c66-15-10-30-17-31(20-41(71)48(30)72)42-22-40(70)46-43(84-42)23-44-45(49(46)73)35(32-19-36-29-4-1-6-33(18-29)65-54(36)64-25-32)21-37-34-7-8-38(68)39(69)16-27(26-67)24-60-51(75)53(77)62(82,83)58(87-60,55(78)79)12-3-13-59(56(80)86-60)57(81,11-2-5-28-9-14-63-47(28)34)50(74)52(76)61(37,85-44)88-59/h1,6,9,14,17,19-23,25,27,29,33-35,38,50-54,63-68,71-77,81-83H,4,7-8,10-11,13,15-16,18,24,26H2,(H,78,79).
What are the key properties of 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid?
4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid has a molecular weight of 1216.17 g/mol, XLogP of -1.01, 6 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid is sourced from PubChem (CID 163146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).