[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate

C30H45N3O8 — CID 56590482

About [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate

[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate (PubChem CID 56590482) has the molecular formula C30H45N3O8 and a molecular weight of 575.70 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate
• PubChem CID: 56590482
• Molecular Formula: C30H45N3O8
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.32
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate
• SMILES: COc1cc2cc(c1)NC(=O)/C(C)=C/CC[C@H](OC(N)=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@H](C)C2
• InChI: InChI=1S/C30H45N3O8/c1-17-11-21-14-22(16-23(15-21)37-5)33-28(34)18(2)9-8-10-24(40-29(31)35)27(41-30(32)36)20(4)13-19(3)26(39-7)25(12-17)38-6/h9,13-17,19,24-27H,8,10-12H2,1-7H3,(H2,31,35)(H2,32,36)(H,33,34)/b18-9+,20-13+/t17-,19+,24+,25+,26-,27+/m1/s1
• InChIKey: WOTBELBKHRSEKI-OWRATNHWSA-N
• XLogP: 4.48
• TPSA: 161.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate (CID 56590482) is [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate.

What is the SMILES notation for [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate is COc1cc2cc(c1)NC(=O)/C(C)=C/CC[C@H](OC(N)=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@H](C)C2.

What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

The InChIKey is WOTBELBKHRSEKI-OWRATNHWSA-N. The full InChI is InChI=1S/C30H45N3O8/c1-17-11-21-14-22(16-23(15-21)37-5)33-28(34)18(2)9-8-10-24(40-29(31)35)27(41-30(32)36)20(4)13-19(3)26(39-7)25(12-17)38-6/h9,13-17,19,24-27H,8,10-12H2,1-7H3,(H2,31,35)(H2,32,36)(H,33,34)/b18-9+,20-13+/t17-,19+,24+,25+,26-,27+/m1/s1.

What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate has a molecular weight of 575.70 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate is sourced from PubChem (CID 56590482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).