1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium

C45H58N2O9Pd — CID 157134281

About 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium

1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium (PubChem CID 157134281) has the molecular formula C45H58N2O9Pd and a molecular weight of 877.38 g/mol. Its IUPAC name is 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium.

Molecular Properties

• Compound Name: 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium
• PubChem CID: 157134281
• Molecular Formula: C45H58N2O9Pd
• Molecular Weight: 877.38 g/mol
• Exact Mass: 876.32
• IUPAC Name: 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium
• SMILES: CO.CO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5.CO[C@]12CC[C@@]3(C[C@@H]1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5.[H][H].[Pd]
• InChI: InChI=1S/C22H27NO4.C22H25NO4.CH4O.Pd.H2/c2*1-12(24)14-11-20-6-7-22(14,26-3)19-21(20)8-9-23(2)16(20)10-13-4-5-15(25)18(27-19)17(13)21;1-2;;/h4-5,14,16,19,25H,6-11H2,1-3H3;4-7,14,16,19,25H,8-11H2,1-3H3;2H,1H3;;1H/t2*14-,16?,19?,20-,21?,22-;;;/m11.../s1
• InChIKey: AJLAZCXHZKLBAB-HCLOYDBHSA-N
• XLogP: 4.48
• TPSA: 138.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.38
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium?

The IUPAC name of 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium (CID 157134281) is 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium.

What is the SMILES notation for 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium?

The canonical SMILES for 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium is CO.CO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5.CO[C@]12CC[C@@]3(C[C@@H]1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5.[H][H].[Pd].

What is the InChIKey of 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium?

The InChIKey is AJLAZCXHZKLBAB-HCLOYDBHSA-N. The full InChI is InChI=1S/C22H27NO4.C22H25NO4.CH4O.Pd.H2/c2*1-12(24)14-11-20-6-7-22(14,26-3)19-21(20)8-9-23(2)16(20)10-13-4-5-15(25)18(27-19)17(13)21;1-2;;/h4-5,14,16,19,25H,6-11H2,1-3H3;4-7,14,16,19,25H,8-11H2,1-3H3;2H,1H3;;1H/t2*14-,16?,19?,20-,21?,22-;;;/m11.../s1.

What are the key properties of 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium?

1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium has a molecular weight of 877.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium is sourced from PubChem (CID 157134281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).