(10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate

C50H55N6O9+ — CID 123608258

About (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate

(10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 123608258) has the molecular formula C50H55N6O9+ and a molecular weight of 884.02 g/mol. Its IUPAC name is (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 123608258
• Molecular Formula: C50H55N6O9+
• Molecular Weight: 884.02 g/mol
• Exact Mass: 883.40
• IUPAC Name: (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3c1CN1C(=O)C4=C(CC31)C(CC)(OC(=O)N1CCC(CCCn3ccc5cc([N+]6=C(c7cc(C(C)C)c(O)cc7O)NC6=O)ccc53)CC1)C(=O)OC4)CCC(=O)C2
• InChI: InChI=1S/C50H54N6O9/c1-5-32-34-21-31(57)10-11-39(34)51-44-36(32)25-55-41(44)23-38-37(46(55)60)26-64-47(61)50(38,6-2)65-49(63)54-17-13-28(14-18-54)8-7-16-53-19-15-29-20-30(9-12-40(29)53)56-45(52-48(56)62)35-22-33(27(3)4)42(58)24-43(35)59/h9,12,15,19-20,22,24,27-28,41H,5-8,10-11,13-14,16-18,21,23,25-26H2,1-4H3,(H2,52,58,59,62)/p+1
• InChIKey: SDDSAQOLKOTNMW-UHFFFAOYSA-O
• XLogP: 7.12
• TPSA: 183.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.02
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate (CID 123608258) is (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate is CCc1c2c(nc3c1CN1C(=O)C4=C(CC31)C(CC)(OC(=O)N1CCC(CCCn3ccc5cc([N+]6=C(c7cc(C(C)C)c(O)cc7O)NC6=O)ccc53)CC1)C(=O)OC4)CCC(=O)C2.

What is the InChIKey of (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate?

The InChIKey is SDDSAQOLKOTNMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H54N6O9/c1-5-32-34-21-31(57)10-11-39(34)51-44-36(32)25-55-41(44)23-38-37(46(55)60)26-64-47(61)50(38,6-2)65-49(63)54-17-13-28(14-18-54)8-7-16-53-19-15-29-20-30(9-12-40(29)53)56-45(52-48(56)62)35-22-33(27(3)4)42(58)24-43(35)59/h9,12,15,19-20,22,24,27-28,41H,5-8,10-11,13-14,16-18,21,23,25-26H2,1-4H3,(H2,52,58,59,62)/p+1.

What are the key properties of (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate?

(10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 884.02 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7,14,18-trioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,15(20)-tetraen-19-yl) 4-[3-[5-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-oxo-1H-1,3-diazet-3-ium-3-yl]indol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 123608258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).