[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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

C33H48N4O8 — CID 59985424

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 59985424) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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: 59985424
• Molecular Formula: C33H48N4O8
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.35
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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@@H](OC)C[C@H](C)CC2=C(NCCN3CC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
• InChI: InChI=1S/C33H48N4O8/c1-19-15-23-28(35-11-12-37-13-14-37)25(38)18-24(29(23)39)36-32(40)20(2)9-8-10-26(42-5)31(45-33(34)41)22(4)17-21(3)30(44-7)27(16-19)43-6/h8-10,17-19,21,26-27,30-31,35H,11-16H2,1-7H3,(H2,34,41)(H,36,40)/b10-8-,20-9+,22-17+/t19-,21+,26+,27+,30-,31+/m1/s1
• InChIKey: WOSGNNNKZBNLLZ-CMLIUKLESA-N
• XLogP: 2.32
• TPSA: 158.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 59985424) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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@@H](OC)C[C@H](C)CC2=C(NCCN3CC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 WOSGNNNKZBNLLZ-CMLIUKLESA-N. The full InChI is InChI=1S/C33H48N4O8/c1-19-15-23-28(35-11-12-37-13-14-37)25(38)18-24(29(23)39)36-32(40)20(2)9-8-10-26(42-5)31(45-33(34)41)22(4)17-21(3)30(44-7)27(16-19)43-6/h8-10,17-19,21,26-27,30-31,35H,11-16H2,1-7H3,(H2,34,41)(H,36,40)/b10-8-,20-9+,22-17+/t19-,21+,26+,27+,30-,31+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 628.77 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(aziridin-1-yl)ethylamino]-8,13,14-trimethoxy-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 59985424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).