[(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate

C36H42N4O9 — CID 88611906

About [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate

[(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate (PubChem CID 88611906) has the molecular formula C36H42N4O9 and a molecular weight of 674.75 g/mol. Its IUPAC name is [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate
• PubChem CID: 88611906
• Molecular Formula: C36H42N4O9
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.30
• IUPAC Name: [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/C=C/OC(C)(C)C)c(OC(=O)NCCCCCCC(=O)NO)ccc3nc2-1
• InChI: InChI=1S/C36H42N4O9/c1-5-36(45)26-19-28-31-22(20-40(28)32(42)25(26)21-47-33(36)43)18-24-23(12-9-11-17-48-35(2,3)4)29(15-14-27(24)38-31)49-34(44)37-16-10-7-6-8-13-30(41)39-46/h9,11-12,14-15,17-19,45-46H,5-8,10,13,16,20-21H2,1-4H3,(H,37,44)(H,39,41)/b12-9+,17-11+/t36-/m0/s1
• InChIKey: XOMIQFCJBLAQFA-CQLCOAOJSA-N
• XLogP: 4.97
• TPSA: 178.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?

The IUPAC name of [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate (CID 88611906) is [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate.

What is the SMILES notation for [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?

The canonical SMILES for [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/C=C/OC(C)(C)C)c(OC(=O)NCCCCCCC(=O)NO)ccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?

The InChIKey is XOMIQFCJBLAQFA-CQLCOAOJSA-N. The full InChI is InChI=1S/C36H42N4O9/c1-5-36(45)26-19-28-31-22(20-40(28)32(42)25(26)21-47-33(36)43)18-24-23(12-9-11-17-48-35(2,3)4)29(15-14-27(24)38-31)49-34(44)37-16-10-7-6-8-13-30(41)39-46/h9,11-12,14-15,17-19,45-46H,5-8,10,13,16,20-21H2,1-4H3,(H,37,44)(H,39,41)/b12-9+,17-11+/t36-/m0/s1.

What are the key properties of [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?

[(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate has a molecular weight of 674.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-19-hydroxy-8-[(1E,3E)-4-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]-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] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate is sourced from PubChem (CID 88611906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).