25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione

C57H58N3O12+ — CID 162875601

IUPAC25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
SMILESCOCCCCNCC1=CC=C2N=CC(C3C=Cc4c(OC)c5c6c7c(c8c(O)c6c4OC4OC(CO3)C(O)C(OC#CCc3cccc6c3CN(CC8=O)C6=O)C4(O)CO)C3CCCC3C=C7CC5)=C2[CH+]1
InChIInChI=1S/C57H57N3O12/c1-67-20-4-3-19-58-24-30-13-17-41-38(22-30)39(25-59-41)43-18-16-37-52(68-2)36-15-14-33-23-32-9-6-11-34(32)46-45(33)47(36)49-51(64)48(46)42(62)27-60-26-40-31(8-5-12-35(40)55(60)65)10-7-21-69-54-50(63)44(28-70-43)71-56(72-53(37)49)57(54,66)29-61/h5,8,12-13,16-18,22-23,25,32,34,43-44,50,54,56,58,61,63,66H,3-4,6,9-11,14-15,19-20,24,26-29H2,1-2H3/p+1
InChIKeyPHQNMQAEMIYJKJ-UHFFFAOYSA-O
MW977.10 g/mol
LogP5.55
Rot. Bonds10

About 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione

25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione (PubChem CID 162875601) has the molecular formula C57H58N3O12+ and a molecular weight of 977.10 g/mol. Its IUPAC name is 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione.

Molecular Properties

Compound Name25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
PubChem CID162875601
Molecular FormulaC57H58N3O12+
Molecular Weight977.10 g/mol
Exact Mass976.40
IUPAC Name25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
SMILESCOCCCCNCC1=CC=C2N=CC(C3C=Cc4c(OC)c5c6c7c(c8c(O)c6c4OC4OC(CO3)C(O)C(OC#CCc3cccc6c3CN(CC8=O)C6=O)C4(O)CO)C3CCCC3C=C7CC5)=C2[CH+]1
InChIInChI=1S/C57H57N3O12/c1-67-20-4-3-19-58-24-30-13-17-41-38(22-30)39(25-59-41)43-18-16-37-52(68-2)36-15-14-33-23-32-9-6-11-34(32)46-45(33)47(36)49-51(64)48(46)42(62)27-60-26-40-31(8-5-12-35(40)55(60)65)10-7-21-69-54-50(63)44(28-70-43)71-56(72-53(37)49)57(54,66)29-61/h5,8,12-13,16-18,22-23,25,32,34,43-44,50,54,56,58,61,63,66H,3-4,6,9-11,14-15,19-20,24,26-29H2,1-2H3/p+1
InChIKeyPHQNMQAEMIYJKJ-UHFFFAOYSA-O
XLogP5.55
TPSA198.07 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.10
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
The IUPAC name of 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione (CID 162875601) is 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione.
What is the SMILES notation for 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
The canonical SMILES for 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione is COCCCCNCC1=CC=C2N=CC(C3C=Cc4c(OC)c5c6c7c(c8c(O)c6c4OC4OC(CO3)C(O)C(OC#CCc3cccc6c3CN(CC8=O)C6=O)C4(O)CO)C3CCCC3C=C7CC5)=C2[CH+]1.
What is the InChIKey of 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
The InChIKey is PHQNMQAEMIYJKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H57N3O12/c1-67-20-4-3-19-58-24-30-13-17-41-38(22-30)39(25-59-41)43-18-16-37-52(68-2)36-15-14-33-23-32-9-6-11-34(32)46-45(33)47(36)49-51(64)48(46)42(62)27-60-26-40-31(8-5-12-35(40)55(60)65)10-7-21-69-54-50(63)44(28-70-43)71-56(72-53(37)49)57(54,66)29-61/h5,8,12-13,16-18,22-23,25,32,34,43-44,50,54,56,58,61,63,66H,3-4,6,9-11,14-15,19-20,24,26-29H2,1-2H3/p+1.
What are the key properties of 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione has a molecular weight of 977.10 g/mol, XLogP of 5.55, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione is sourced from PubChem (CID 162875601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).