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

C31H46N4O9 — CID 177453629

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

[(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate (PubChem CID 177453629) has the molecular formula C31H46N4O9 and a molecular weight of 618.73 g/mol. Its IUPAC name is [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate
• PubChem CID: 177453629
• Molecular Formula: C31H46N4O9
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.33
• IUPAC Name: [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate
• SMILES: CCNC1=C2C[C@@H](C)C[C@H](OC)C(OC(N)=O)[C@@H](C)/C=C(\C)C(OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C31H46N4O9/c1-8-34-25-20-12-16(2)13-24(42-7)28(44-31(33)40)19(5)14-18(4)27(43-30(32)39)23(41-6)11-9-10-17(3)29(38)35-21(26(20)37)15-22(25)36/h10,14-16,19,23-24,27-28,34H,8-9,11-13H2,1-7H3,(H2,32,39)(H2,33,40)(H,35,38)/b17-10+,18-14+/t16-,19+,23+,24+,27?,28?/m1/s1
• InChIKey: UYAAUNZBBDJDHW-MPLYCIHWSA-N
• XLogP: 2.70
• TPSA: 198.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

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

The IUPAC name of [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate (CID 177453629) is [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate.

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

The canonical SMILES for [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate is CCNC1=C2C[C@@H](C)C[C@H](OC)C(OC(N)=O)[C@@H](C)/C=C(\C)C(OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC1=O)C2=O.

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

The InChIKey is UYAAUNZBBDJDHW-MPLYCIHWSA-N. The full InChI is InChI=1S/C31H46N4O9/c1-8-34-25-20-12-16(2)13-24(42-7)28(44-31(33)40)19(5)14-18(4)27(43-30(32)39)23(41-6)11-9-10-17(3)29(38)35-21(26(20)37)15-22(25)36/h10,14-16,19,23-24,27-28,34H,8-9,11-13H2,1-7H3,(H2,32,39)(H2,33,40)(H,35,38)/b17-10+,18-14+/t16-,19+,23+,24+,27?,28?/m1/s1.

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

[(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate has a molecular weight of 618.73 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate is sourced from PubChem (CID 177453629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).