8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide

C52H52N6O7 — CID 71624958

About 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide

8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide (PubChem CID 71624958) has the molecular formula C52H52N6O7 and a molecular weight of 873.02 g/mol. Its IUPAC name is 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide.

Molecular Properties

• Compound Name: 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide
• PubChem CID: 71624958
• Molecular Formula: C52H52N6O7
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.39
• IUPAC Name: 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide
• SMILES: CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C52H52N6O7/c1-3-40-41-29-39(26-27-45(41)53-48-42(40)32-58-46(48)30-44-43(49(58)60)34-64-50(61)51(44,62)4-2)63-33-38-31-57(56-54-38)28-18-7-5-6-17-25-47(59)55-65-52(35-19-11-8-12-20-35,36-21-13-9-14-22-36)37-23-15-10-16-24-37/h8-16,19-24,26-27,29-31,62H,3-7,17-18,25,28,32-34H2,1-2H3,(H,55,59)/t51-/m0/s1
• InChIKey: RAXBJELHMWBCLM-XHIZWQFQSA-N
• XLogP: 8.19
• TPSA: 159.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide?

The IUPAC name of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide (CID 71624958) is 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide.

What is the SMILES notation for 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide?

The canonical SMILES for 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide is CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide?

The InChIKey is RAXBJELHMWBCLM-XHIZWQFQSA-N. The full InChI is InChI=1S/C52H52N6O7/c1-3-40-41-29-39(26-27-45(41)53-48-42(40)32-58-46(48)30-44-43(49(58)60)34-64-50(61)51(44,62)4-2)63-33-38-31-57(56-54-38)28-18-7-5-6-17-25-47(59)55-65-52(35-19-11-8-12-20-35,36-21-13-9-14-22-36)37-23-15-10-16-24-37/h8-16,19-24,26-27,29-31,62H,3-7,17-18,25,28,32-34H2,1-2H3,(H,55,59)/t51-/m0/s1.

What are the key properties of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide?

8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide has a molecular weight of 873.02 g/mol, XLogP of 8.19, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide is sourced from PubChem (CID 71624958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).