(3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 162795167

About (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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

(3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 162795167) has the molecular formula C51H48N3O11+ and a molecular weight of 878.95 g/mol. Its IUPAC name is (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 Name: (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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: 162795167
• Molecular Formula: C51H48N3O11+
• Molecular Weight: 878.95 g/mol
• Exact Mass: 878.33
• IUPAC Name: (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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
• SMILES: CNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4c5c(c6c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](OC#CCc1cccc4c1CN(CC6=O)C4=O)[C@]3(O)CO)[C@@H]1CCC[C@@H]1C=C5)C=N2
• InChI: 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/b16-14-/t28-,29-,39-,41-,45-,48+,50-,51-/m1/s1
• InChIKey: CYGWWDBVKIKASR-LGTVIICMSA-O
• XLogP: 4.86
• TPSA: 188.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.95
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 162795167) is (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 CNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)cc4c5c(c6c(O)c4c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](OC#CCc1cccc4c1CN(CC6=O)C4=O)[C@]3(O)CO)[C@@H]1CCC[C@@H]1C=C5)C=N2.

What is the InChIKey of (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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-LGTVIICMSA-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/b16-14-/t28-,29-,39-,41-,45-,48+,50-,51-/m1/s1.

What are the key properties of (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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?

(3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 4.86, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R,15Z,17S,20R,22R,23R,24S,44R)-23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-(methylaminomethyl)indol-3-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 162795167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).