3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate

C50H61N5O11+4 — CID 157062571

About 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate

3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate (PubChem CID 157062571) has the molecular formula C50H61N5O11+4 and a molecular weight of 908.06 g/mol. Its IUPAC name is 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 157062571
• Molecular Formula: C50H61N5O11+4
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.43
• IUPAC Name: 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCCOC(=O)[N+]67CC[N+](C)(CC6)CC7)c(CCCOC(=O)[N+]67CC[N+](C)(CC6)CC7)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C50H59N5O11/c1-28-23-33-32(7-6-21-65-49(62)54-15-9-52(3,10-16-54)11-17-54)46(51-8-22-66-50(63)55-18-12-53(4,13-19-55)14-20-55)40-34(59)24-30(26-56)37-38-31(27-57)25-35(60)41-43(38)44(39(33)42(37)40)45(36(28)29(2)58)48(64-5)47(41)61/h23-25,36,56-57H,6-22,26-27H2,1-5H3/q+2/p+2
• InChIKey: PSIPIJGTGNYOHM-UHFFFAOYSA-P
• XLogP: 3.88
• TPSA: 185.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate (CID 157062571) is 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCCOC(=O)[N+]67CC[N+](C)(CC6)CC7)c(CCCOC(=O)[N+]67CC[N+](C)(CC6)CC7)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is PSIPIJGTGNYOHM-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H59N5O11/c1-28-23-33-32(7-6-21-65-49(62)54-15-9-52(3,10-16-54)11-17-54)46(51-8-22-66-50(63)55-18-12-53(4,13-19-55)14-20-55)40-34(59)24-30(26-56)37-38-31(27-57)25-35(60)41-43(38)44(39(33)42(37)40)45(36(28)29(2)58)48(64-5)47(41)61/h23-25,36,56-57H,6-22,26-27H2,1-5H3/q+2/p+2.

What are the key properties of 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate?

3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 908.06 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carbonyl)oxyethylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]propyl 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 157062571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).