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

C35H52N4O9 — CID 135573363

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

[(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate (PubChem CID 135573363) has the molecular formula C35H52N4O9 and a molecular weight of 672.82 g/mol. Its IUPAC name is [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate.

Molecular Properties

• Compound Name: [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate
• PubChem CID: 135573363
• Molecular Formula: C35H52N4O9
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.37
• IUPAC Name: [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate
• SMILES: CCCNC1=C2C[C@@H](C)C[C@@H](OC)[C@H](OC(=O)CCCN)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C35H52N4O9/c1-8-15-38-30-24-16-20(2)17-28(46-7)33(47-29(41)13-10-14-36)23(5)18-22(4)32(48-35(37)44)27(45-6)12-9-11-21(3)34(43)39-25(31(24)42)19-26(30)40/h9,11-12,18-20,23,27-28,32-33,38H,8,10,13-17,36H2,1-7H3,(H2,37,44)(H,39,43)/b12-9-,21-11+,22-18+/t20-,23-,27-,28-,32-,33-/m1/s1
• InChIKey: NSJHIHVDBZBZBW-YDWITIKQSA-N
• XLogP: 3.05
• TPSA: 198.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
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,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate?

The IUPAC name of [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate (CID 135573363) is [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate.

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

The canonical SMILES for [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate is CCCNC1=C2C[C@@H](C)C[C@@H](OC)[C@H](OC(=O)CCCN)[C@H](C)/C=C(\C)[C@@H](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,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate?

The InChIKey is NSJHIHVDBZBZBW-YDWITIKQSA-N. The full InChI is InChI=1S/C35H52N4O9/c1-8-15-38-30-24-16-20(2)17-28(46-7)33(47-29(41)13-10-14-36)23(5)18-22(4)32(48-35(37)44)27(45-6)12-9-11-21(3)34(43)39-25(31(24)42)19-26(30)40/h9,11-12,18-20,23,27-28,32-33,38H,8,10,13-17,36H2,1-7H3,(H2,37,44)(H,39,43)/b12-9-,21-11+,22-18+/t20-,23-,27-,28-,32-,33-/m1/s1.

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

[(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate has a molecular weight of 672.82 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 4-aminobutanoate is sourced from PubChem (CID 135573363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).