[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate

C34H51NO5 — CID 54764248

About [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate

[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate (PubChem CID 54764248) has the molecular formula C34H51NO5 and a molecular weight of 553.78 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate.

Molecular Properties

• Compound Name: [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate
• PubChem CID: 54764248
• Molecular Formula: C34H51NO5
• Molecular Weight: 553.78 g/mol
• Exact Mass: 553.38
• IUPAC Name: [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
• InChI: InChI=1S/C34H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(37)40-34-28(36)20-25-18-19-35-23-26-21-29-30(39-24-38-29)22-27(26)32(34)33(25)35/h20-22,28,32-34,36H,2-19,23-24H2,1H3/t28-,32-,33+,34+/m0/s1
• InChIKey: OZYGMIKNDZUXKE-DLLFKZJKSA-N
• XLogP: 7.56
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate?

The IUPAC name of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate (CID 54764248) is [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate.

What is the SMILES notation for [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate?

The canonical SMILES for [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4.

What is the InChIKey of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate?

The InChIKey is OZYGMIKNDZUXKE-DLLFKZJKSA-N. The full InChI is InChI=1S/C34H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(37)40-34-28(36)20-25-18-19-35-23-26-21-29-30(39-24-38-29)22-27(26)32(34)33(25)35/h20-22,28,32-34,36H,2-19,23-24H2,1H3/t28-,32-,33+,34+/m0/s1.

What are the key properties of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate?

[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate has a molecular weight of 553.78 g/mol, XLogP of 7.56, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate is sourced from PubChem (CID 54764248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).