(1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one

C24H31NO5 — CID 10093163

About (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one

(1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one (PubChem CID 10093163) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one.

Molecular Properties

• Compound Name: (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one
• PubChem CID: 10093163
• Molecular Formula: C24H31NO5
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.22
• IUPAC Name: (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC(=O)c3ccccc3)[C@@H]3O[C@]4(C)CCC[C@@H]1[C@@]23OO4
• InChI: InChI=1S/C24H31NO5/c1-15-11-12-19-16(2)21(27)25(14-20(26)17-8-5-4-6-9-17)22-24(19)18(15)10-7-13-23(3,28-22)29-30-24/h4-6,8-9,15-16,18-19,22H,7,10-14H2,1-3H3/t15-,16-,18+,19+,22-,23+,24-/m1/s1
• InChIKey: KOUCVLZWIAJYLU-LLCVMEIISA-N
• XLogP: 3.95
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one?

The IUPAC name of (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one (CID 10093163) is (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one.

What is the SMILES notation for (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one?

The canonical SMILES for (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC(=O)c3ccccc3)[C@@H]3O[C@]4(C)CCC[C@@H]1[C@@]23OO4.

What is the InChIKey of (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one?

The InChIKey is KOUCVLZWIAJYLU-LLCVMEIISA-N. The full InChI is InChI=1S/C24H31NO5/c1-15-11-12-19-16(2)21(27)25(14-20(26)17-8-5-4-6-9-17)22-24(19)18(15)10-7-13-23(3,28-22)29-30-24/h4-6,8-9,15-16,18-19,22H,7,10-14H2,1-3H3/t15-,16-,18+,19+,22-,23+,24-/m1/s1.

What are the key properties of (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one?

(1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one has a molecular weight of 413.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one is sourced from PubChem (CID 10093163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).