[19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

C37H51N5O9 — CID 136658468

About [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

[19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 136658468) has the molecular formula C37H51N5O9 and a molecular weight of 709.84 g/mol. Its IUPAC name is [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 136658468
• Molecular Formula: C37H51N5O9
• Molecular Weight: 709.84 g/mol
• Exact Mass: 709.37
• IUPAC Name: [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: COC1C=CC=C(C)C(=O)Nc2cc(O)c(NC(=O)c3cc(C)nn3C(C)(C)C)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O
• InChI: InChI=1S/C37H51N5O9/c1-19-14-24-30(40-35(47)26-17-23(5)41-42(26)37(6,7)8)27(43)18-25(32(24)45)39-34(46)20(2)12-11-13-28(49-9)33(51-36(38)48)22(4)16-21(3)31(44)29(15-19)50-10/h11-14,16-18,21,28-29,31,33,43-45H,15H2,1-10H3,(H2,38,48)(H,39,46)(H,40,47)
• InChIKey: KVHPQGXSYNZRIO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 207.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	709.84
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The IUPAC name of [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 136658468) is [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

What is the SMILES notation for [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The canonical SMILES for [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is COC1C=CC=C(C)C(=O)Nc2cc(O)c(NC(=O)c3cc(C)nn3C(C)(C)C)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O.

What is the InChIKey of [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The InChIKey is KVHPQGXSYNZRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O9/c1-19-14-24-30(40-35(47)26-17-23(5)41-42(26)37(6,7)8)27(43)18-25(32(24)45)39-34(46)20(2)12-11-13-28(49-9)33(51-36(38)48)22(4)16-21(3)31(44)29(15-19)50-10/h11-14,16-18,21,28-29,31,33,43-45H,15H2,1-10H3,(H2,38,48)(H,39,46)(H,40,47).

What are the key properties of [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

[19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 709.84 g/mol, XLogP of 5.30, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 136658468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).