[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate

C33H43NO5 — CID 122190723

About [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate

[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate (PubChem CID 122190723) has the molecular formula C33H43NO5 and a molecular weight of 533.71 g/mol. Its IUPAC name is [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
• PubChem CID: 122190723
• Molecular Formula: C33H43NO5
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.31
• IUPAC Name: [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
• SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@@H]1C(=O)CC[C@H](OC(=O)c2cccnc2)[C@@H]14
• InChI: InChI=1S/C33H43NO5/c1-19(2)22-17-33-14-11-25-31(3,12-7-13-32(25,4)30(37)38-5)26(33)16-21(22)27-24(10-9-23(35)28(27)33)39-29(36)20-8-6-15-34-18-20/h6,8,15,17-19,21,24-28H,7,9-14,16H2,1-5H3/t21-,24-,25+,26+,27-,28+,31-,32+,33-/m0/s1
• InChIKey: AFIABNWNSTVUCW-AAZBEGLQSA-N
• XLogP: 6.20
• TPSA: 82.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?

The IUPAC name of [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate (CID 122190723) is [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate.

What is the SMILES notation for [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?

The canonical SMILES for [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@@H]1C(=O)CC[C@H](OC(=O)c2cccnc2)[C@@H]14.

What is the InChIKey of [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?

The InChIKey is AFIABNWNSTVUCW-AAZBEGLQSA-N. The full InChI is InChI=1S/C33H43NO5/c1-19(2)22-17-33-14-11-25-31(3,12-7-13-32(25,4)30(37)38-5)26(33)16-21(22)27-24(10-9-23(35)28(27)33)39-29(36)20-8-6-15-34-18-20/h6,8,15,17-19,21,24-28H,7,9-14,16H2,1-5H3/t21-,24-,25+,26+,27-,28+,31-,32+,33-/m0/s1.

What are the key properties of [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?

[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate is sourced from PubChem (CID 122190723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).