methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate

C31H37N3O5 — CID 163544487

About methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate

methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate (PubChem CID 163544487) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
• PubChem CID: 163544487
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
• SMILES: CC[C@]12CCCN(/C=C/C(=O)Nc3ccccc3)CCc3c(n(c4ccccc34)[C@@](O)(C(=O)OC)C1)[C@@H]2OC
• InChI: InChI=1S/C31H37N3O5/c1-4-30-17-10-18-33(20-16-26(35)32-22-11-6-5-7-12-22)19-15-24-23-13-8-9-14-25(23)34(27(24)28(30)38-2)31(37,21-30)29(36)39-3/h5-9,11-14,16,20,28,37H,4,10,15,17-19,21H2,1-3H3,(H,32,35)/b20-16+/t28-,30-,31-/m0/s1
• InChIKey: FDVYYXWINHRLDY-KPGXEZTBSA-N
• XLogP: 4.74
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?

The IUPAC name of methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate (CID 163544487) is methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate.

What is the SMILES notation for methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?

The canonical SMILES for methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate is CC[C@]12CCCN(/C=C/C(=O)Nc3ccccc3)CCc3c(n(c4ccccc34)[C@@](O)(C(=O)OC)C1)[C@@H]2OC.

What is the InChIKey of methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?

The InChIKey is FDVYYXWINHRLDY-KPGXEZTBSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-4-30-17-10-18-33(20-16-26(35)32-22-11-6-5-7-12-22)19-15-24-23-13-8-9-14-25(23)34(27(24)28(30)38-2)31(37,21-30)29(36)39-3/h5-9,11-14,16,20,28,37H,4,10,15,17-19,21H2,1-3H3,(H,32,35)/b20-16+/t28-,30-,31-/m0/s1.

What are the key properties of methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?

methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate is sourced from PubChem (CID 163544487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).