[(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate

C31H43N3O10 — CID 22525104

About [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate

[(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate (PubChem CID 22525104) has the molecular formula C31H43N3O10 and a molecular weight of 617.70 g/mol. Its IUPAC name is [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate
• PubChem CID: 22525104
• Molecular Formula: C31H43N3O10
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.29
• IUPAC Name: [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate
• SMILES: COC1=C2CC(C)CC(OC)C(OC(=O)CN)[C@H](C)/C=C(/C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C31H43N3O10/c1-16-11-20-26(37)21(14-22(35)29(20)42-7)34-30(38)17(2)9-8-10-23(40-5)27(44-31(33)39)18(3)13-19(4)28(24(12-16)41-6)43-25(36)15-32/h8-10,13-14,16,19,23-24,27-28H,11-12,15,32H2,1-7H3,(H2,33,39)(H,34,38)/b10-8-,17-9+,18-13-/t16?,19-,23?,24?,27?,28?/m1/s1
• InChIKey: CUQBFWKYVZNGLI-LZMKECPASA-N
• XLogP: 1.92
• TPSA: 195.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate (CID 22525104) is [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate.

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

The canonical SMILES for [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate is COC1=C2CC(C)CC(OC)C(OC(=O)CN)[C@H](C)/C=C(/C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate?

The InChIKey is CUQBFWKYVZNGLI-LZMKECPASA-N. The full InChI is InChI=1S/C31H43N3O10/c1-16-11-20-26(37)21(14-22(35)29(20)42-7)34-30(38)17(2)9-8-10-23(40-5)27(44-31(33)39)18(3)13-19(4)28(24(12-16)41-6)43-25(36)15-32/h8-10,13-14,16,19,23-24,27-28H,11-12,15,32H2,1-7H3,(H2,33,39)(H,34,38)/b10-8-,17-9+,18-13-/t16?,19-,23?,24?,27?,28?/m1/s1.

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

[(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate has a molecular weight of 617.70 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10Z,12R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-aminoacetate is sourced from PubChem (CID 22525104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).