(5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 162795049

About (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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

(5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 162795049) has the molecular formula C53H50N3O11+ and a molecular weight of 904.99 g/mol. Its IUPAC name is (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 Name: (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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: 162795049
• Molecular Formula: C53H50N3O11+
• Molecular Weight: 904.99 g/mol
• Exact Mass: 904.34
• IUPAC Name: (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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
• SMILES: CNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)c4c5c6c(c7c(O)c5c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](OC#CCc1cccc5c1CN(CC7=O)C5=O)[C@]3(O)CO)[C@H]1CCC[C@H]1C=C6CC4)C=N2
• InChI: 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/b16-14-/t28-,30-,39+,40+,46+,50-,52+,53+/m0/s1
• InChIKey: DEVNOPAMMQMKSZ-DWMYKORVSA-O
• XLogP: 5.18
• TPSA: 188.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.99
LogP ≤ 5	5.18
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 (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 162795049) is (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 CNCc1ccc2c(c1)[C+]([C@H]1/C=C\c3c(OC)c4c5c6c(c7c(O)c5c3O[C@H]3O[C@H](CO1)[C@@H](O)[C@H](OC#CCc1cccc5c1CN(CC7=O)C5=O)[C@]3(O)CO)[C@H]1CCC[C@H]1C=C6CC4)C=N2.

What is the InChIKey of (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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-DWMYKORVSA-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/b16-14-/t28-,30-,39+,40+,46+,50-,52+,53+/m0/s1.

What are the key properties of (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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?

(5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 5.18, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9S,17E,19S,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-(methylaminomethyl)indol-3-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 162795049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).