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

C29H41N3O8 — CID 177400448

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

[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 177400448) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is [(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-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,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 177400448
• Molecular Formula: C29H41N3O8
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.29
• IUPAC Name: [(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C(OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C29H41N3O8/c1-15-11-19-24(31-5)21(33)14-20(26(19)35)32-28(36)16(2)9-8-10-22(38-6)27(40-29(30)37)18(4)13-17(3)25(34)23(12-15)39-7/h8-10,13-15,17,22-23,25,27,31,34H,11-12H2,1-7H3,(H2,30,37)(H,32,36)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,25-,27?/m1/s1
• InChIKey: AYIAJGNRKFNJHO-IUCCDAFLSA-N
• XLogP: 1.98
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-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,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 177400448) is [(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-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,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-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,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C(OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

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

The InChIKey is AYIAJGNRKFNJHO-IUCCDAFLSA-N. The full InChI is InChI=1S/C29H41N3O8/c1-15-11-19-24(31-5)21(33)14-20(26(19)35)32-28(36)16(2)9-8-10-22(38-6)27(40-29(30)37)18(4)13-17(3)25(34)23(12-15)39-7/h8-10,13-15,17,22-23,25,27,31,34H,11-12H2,1-7H3,(H2,30,37)(H,32,36)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,25-,27?/m1/s1.

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

[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-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 559.66 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-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 177400448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).