(10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate

C36H44N4O8 — CID 146388811

About (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate

(10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate (PubChem CID 146388811) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate.

Molecular Properties

• Compound Name: (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate
• PubChem CID: 146388811
• Molecular Formula: C36H44N4O8
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.32
• IUPAC Name: (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate
• SMILES: CCCCCCCC(=O)NCC(=O)NCCC(C)(C)C(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O
• InChI: InChI=1S/C36H44N4O8/c1-5-7-8-9-10-11-29(41)38-18-30(42)37-15-14-36(3,4)35(46)48-21-12-13-27-23(16-21)22(6-2)25-19-40-28(31(25)39-27)17-24-26(33(40)44)20-47-34(45)32(24)43/h12-13,16-17,32,43H,5-11,14-15,18-20H2,1-4H3,(H,37,42)(H,38,41)
• InChIKey: XESACUHEXPVSIY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate?

The IUPAC name of (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate (CID 146388811) is (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate.

What is the SMILES notation for (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate?

The canonical SMILES for (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate is CCCCCCCC(=O)NCC(=O)NCCC(C)(C)C(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O.

What is the InChIKey of (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate?

The InChIKey is XESACUHEXPVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O8/c1-5-7-8-9-10-11-29(41)38-18-30(42)37-15-14-36(3,4)35(46)48-21-12-13-27-23(16-21)22(6-2)25-19-40-28(31(25)39-27)17-24-26(33(40)44)20-47-34(45)32(24)43/h12-13,16-17,32,43H,5-11,14-15,18-20H2,1-4H3,(H,37,42)(H,38,41).

What are the key properties of (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate?

(10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate has a molecular weight of 660.77 g/mol, XLogP of 3.99, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate is sourced from PubChem (CID 146388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).