[(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate

C33H42N2O10 — CID 137348421

About [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate (PubChem CID 137348421) has the molecular formula C33H42N2O10 and a molecular weight of 626.70 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate
• PubChem CID: 137348421
• Molecular Formula: C33H42N2O10
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.28
• IUPAC Name: [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate
• SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(c3ccco3)C1=O)C2=O
• InChI: InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h8-13,16-17,19,23-24,27,30,36H,14-15H2,1-7H3,(H2,34,40)(H,35,39)/b11-8-,18-10+,20-16+/t17-,19-,23+,24+,27-,30-/m1/s1
• InChIKey: JMZFVLXZEWLVKA-ZBLFKMSQSA-N
• XLogP: 3.53
• TPSA: 176.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.53
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'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate (CID 137348421) is [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate is COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(c3ccco3)C1=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate?

The InChIKey is JMZFVLXZEWLVKA-ZBLFKMSQSA-N. The full InChI is InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h8-13,16-17,19,23-24,27,30,36H,14-15H2,1-7H3,(H2,34,40)(H,35,39)/b11-8-,18-10+,20-16+/t17-,19-,23+,24+,27-,30-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate has a molecular weight of 626.70 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-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-9-yl] carbamate is sourced from PubChem (CID 137348421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).