25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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

C53H50N3O11+ — CID 162795048

IUPAC25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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
SMILESCNCC1=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/C53H49N3O11/c1-54-20-26-11-15-37-34(18-26)35(21-55-37)39-16-14-33-48(63-2)32-13-12-29-19-28-7-4-9-30(28)42-41(29)43(32)45-47(60)44(42)38(58)23-56-22-36-27(6-3-10-31(36)51(56)61)8-5-17-64-50-46(59)40(24-65-39)66-52(67-49(33)45)53(50,62)25-57/h3,6,10-11,14-16,18-19,21,28,30,39-40,46,50,52,54,57,59,62H,4,7-9,12-13,20,22-25H2,1-2H3/p+1
InChIKeyDEVNOPAMMQMKSZ-UHFFFAOYSA-O
MW904.99 g/mol
LogP4.75
Rot. Bonds5

About 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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-(methylaminomethyl)-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 162795048) has the molecular formula C53H50N3O11+ and a molecular weight of 904.99 g/mol. Its IUPAC name is 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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-(methylaminomethyl)-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 CID162795048
Molecular FormulaC53H50N3O11+
Molecular Weight904.99 g/mol
Exact Mass904.34
IUPAC Name25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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
SMILESCNCC1=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/C53H49N3O11/c1-54-20-26-11-15-37-34(18-26)35(21-55-37)39-16-14-33-48(63-2)32-13-12-29-19-28-7-4-9-30(28)42-41(29)43(32)45-47(60)44(42)38(58)23-56-22-36-27(6-3-10-31(36)51(56)61)8-5-17-64-50-46(59)40(24-65-39)66-52(67-49(33)45)53(50,62)25-57/h3,6,10-11,14-16,18-19,21,28,30,39-40,46,50,52,54,57,59,62H,4,7-9,12-13,20,22-25H2,1-2H3/p+1
InChIKeyDEVNOPAMMQMKSZ-UHFFFAOYSA-O
XLogP4.75
TPSA188.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.99
LogP ≤ 54.75
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 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-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 162795048) is 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-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 CNCC1=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-(methylaminomethyl)-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 DEVNOPAMMQMKSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H49N3O11/c1-54-20-26-11-15-37-34(18-26)35(21-55-37)39-16-14-33-48(63-2)32-13-12-29-19-28-7-4-9-30(28)42-41(29)43(32)45-47(60)44(42)38(58)23-56-22-36-27(6-3-10-31(36)51(56)61)8-5-17-64-50-46(59)40(24-65-39)66-52(67-49(33)45)53(50,62)25-57/h3,6,10-11,14-16,18-19,21,28,30,39-40,46,50,52,54,57,59,62H,4,7-9,12-13,20,22-25H2,1-2H3/p+1.
What are the key properties of 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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-(methylaminomethyl)-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 904.99 g/mol, XLogP of 4.75, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)-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 162795048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).