[(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C33H45N5O10 — CID 73386720

About [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 73386720) has the molecular formula C33H45N5O10 and a molecular weight of 671.75 g/mol. Its IUPAC name is [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 73386720
• Molecular Formula: C33H45N5O10
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.32
• IUPAC Name: [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN3C(=O)CNC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C33H45N5O10/c1-17-12-21-27(35-10-11-38-26(40)16-36-33(38)45)23(39)15-22(29(21)42)37-31(43)18(2)8-7-9-24(46-5)30(48-32(34)44)20(4)14-19(3)28(41)25(13-17)47-6/h7-9,14-15,17,19,24-25,28,30,35,41H,10-13,16H2,1-6H3,(H2,34,44)(H,36,45)(H,37,43)/b9-7+,18-8-,20-14+/t17-,19+,24+,25+,28-,30+/m1/s1
• InChIKey: WUYCXIFVYANYHN-QRBNYPBESA-N
• XLogP: 0.90
• TPSA: 215.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 73386720) is [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN3C(=O)CNC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is WUYCXIFVYANYHN-QRBNYPBESA-N. The full InChI is InChI=1S/C33H45N5O10/c1-17-12-21-27(35-10-11-38-26(40)16-36-33(38)45)23(39)15-22(29(21)42)37-31(43)18(2)8-7-9-24(46-5)30(48-32(34)44)20(4)14-19(3)28(41)25(13-17)47-6/h7-9,14-15,17,19,24-25,28,30,35,41H,10-13,16H2,1-6H3,(H2,34,44)(H,36,45)(H,37,43)/b9-7+,18-8-,20-14+/t17-,19+,24+,25+,28-,30+/m1/s1.

What are the key properties of [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 671.75 g/mol, XLogP of 0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-19-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 73386720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).