[(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate

C51H53NO9 — CID 14286491

About [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate

[(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate (PubChem CID 14286491) has the molecular formula C51H53NO9 and a molecular weight of 823.98 g/mol. Its IUPAC name is [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate
• PubChem CID: 14286491
• Molecular Formula: C51H53NO9
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.37
• IUPAC Name: [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate
• SMILES: CC(=O)O[C@@H]1/C=C/[C@](C)(OC(=O)c2ccccc2)C[C@@H](C)C/C=C/[C@H]2[C@H](OC(=O)c3ccccc3)[C@@](C)(OC(=O)c3ccccc3)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312
• InChI: InChI=1S/C51H53NO9/c1-33-19-18-28-40-44(59-45(54)37-22-12-7-13-23-37)50(5,61-47(56)39-26-16-9-17-27-39)34(2)43-41(31-36-20-10-6-11-21-36)52-48(57)51(40,43)42(58-35(3)53)29-30-49(4,32-33)60-46(55)38-24-14-8-15-25-38/h6-18,20-30,33-34,40-44H,19,31-32H2,1-5H3,(H,52,57)/b28-18+,30-29+/t33-,34-,40-,41-,42+,43-,44-,49-,50-,51+/m0/s1
• InChIKey: NYUHVGCIIXDHKC-JFGHAJTASA-N
• XLogP: 8.53
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate?

The IUPAC name of [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate (CID 14286491) is [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate.

What is the SMILES notation for [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate?

The canonical SMILES for [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate is CC(=O)O[C@@H]1/C=C/[C@](C)(OC(=O)c2ccccc2)C[C@@H](C)C/C=C/[C@H]2[C@H](OC(=O)c3ccccc3)[C@@](C)(OC(=O)c3ccccc3)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312.

What is the InChIKey of [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate?

The InChIKey is NYUHVGCIIXDHKC-JFGHAJTASA-N. The full InChI is InChI=1S/C51H53NO9/c1-33-19-18-28-40-44(59-45(54)37-22-12-7-13-23-37)50(5,61-47(56)39-26-16-9-17-27-39)34(2)43-41(31-36-20-10-6-11-21-36)52-48(57)51(40,43)42(58-35(3)53)29-30-49(4,32-33)60-46(55)38-24-14-8-15-25-38/h6-18,20-30,33-34,40-44H,19,31-32H2,1-5H3,(H,52,57)/b28-18+,30-29+/t33-,34-,40-,41-,42+,43-,44-,49-,50-,51+/m0/s1.

What are the key properties of [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate?

[(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate has a molecular weight of 823.98 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate is sourced from PubChem (CID 14286491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).