(10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate

C41H45N3O8 — CID 157322223

About (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate

(10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate (PubChem CID 157322223) has the molecular formula C41H45N3O8 and a molecular weight of 707.82 g/mol. Its IUPAC name is (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate.

Molecular Properties

• Compound Name: (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate
• PubChem CID: 157322223
• Molecular Formula: C41H45N3O8
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.32
• IUPAC Name: (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate
• SMILES: CCCCCC(CC(C)=O)C(=O)Nc1ccc(COC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(C)cc2c3CC)cc1
• InChI: InChI=1S/C41H45N3O8/c1-6-9-10-11-27(19-25(5)45)37(46)42-28-15-13-26(14-16-28)22-51-40(49)52-41(8-3)33-20-35-36-31(21-44(35)38(47)32(33)23-50-39(41)48)29(7-2)30-18-24(4)12-17-34(30)43-36/h12-18,20,27H,6-11,19,21-23H2,1-5H3,(H,42,46)
• InChIKey: NKWCFCZXLZIUMI-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 142.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate?

The IUPAC name of (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate (CID 157322223) is (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate.

What is the SMILES notation for (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate?

The canonical SMILES for (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate is CCCCCC(CC(C)=O)C(=O)Nc1ccc(COC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(C)cc2c3CC)cc1.

What is the InChIKey of (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate?

The InChIKey is NKWCFCZXLZIUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O8/c1-6-9-10-11-27(19-25(5)45)37(46)42-28-15-13-26(14-16-28)22-51-40(49)52-41(8-3)33-20-35-36-31(21-44(35)38(47)32(33)23-50-39(41)48)29(7-2)30-18-24(4)12-17-34(30)43-36/h12-18,20,27H,6-11,19,21-23H2,1-5H3,(H,42,46).

What are the key properties of (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate?

(10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate has a molecular weight of 707.82 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7-methyl-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-19-yl) [4-[2-(2-oxopropyl)heptanoylamino]phenyl]methyl carbonate is sourced from PubChem (CID 157322223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).