[(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate

C41H52N2O7 — CID 59516351

About [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate

[(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate (PubChem CID 59516351) has the molecular formula C41H52N2O7 and a molecular weight of 684.87 g/mol. Its IUPAC name is [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate.

Molecular Properties

• Compound Name: [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate
• PubChem CID: 59516351
• Molecular Formula: C41H52N2O7
• Molecular Weight: 684.87 g/mol
• Exact Mass: 684.38
• IUPAC Name: [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C41H52N2O7/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-40(46)50-29-22-23-35-31(25-29)30(5-2)32-27-43-36(37(32)42-35)26-34-33(38(43)44)28-49-39(45)41(34,47)6-3/h10-11,13-14,22-23,25-26,47H,4-9,12,15-21,24,27-28H2,1-3H3/b11-10-,14-13-/t41-/m0/s1
• InChIKey: VDMZCBFERRQYLM-PAYTZNERSA-N
• XLogP: 8.97
• TPSA: 116.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.87
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate?

The IUPAC name of [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate (CID 59516351) is [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate.

What is the SMILES notation for [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate?

The canonical SMILES for [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate?

The InChIKey is VDMZCBFERRQYLM-PAYTZNERSA-N. The full InChI is InChI=1S/C41H52N2O7/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-40(46)50-29-22-23-35-31(25-29)30(5-2)32-27-43-36(37(32)42-35)26-34-33(38(43)44)28-49-39(45)41(34,47)6-3/h10-11,13-14,22-23,25-26,47H,4-9,12,15-21,24,27-28H2,1-3H3/b11-10-,14-13-/t41-/m0/s1.

What are the key properties of [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate?

[(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate has a molecular weight of 684.87 g/mol, XLogP of 8.97, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate is sourced from PubChem (CID 59516351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).