10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid

C31H45NO4 — CID 15976952

About 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid

10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid (PubChem CID 15976952) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid
• PubChem CID: 15976952
• Molecular Formula: C31H45NO4
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.33
• IUPAC Name: 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid
• SMILES: O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC1CCC1)CC3
• InChI: InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28-,31-/m0/s1
• InChIKey: BAHBDPWIXMBTRC-ZBQRRTSWSA-N
• XLogP: 6.66
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid?

The IUPAC name of 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid (CID 15976952) is 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid.

What is the SMILES notation for 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid?

The canonical SMILES for 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid is O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC1CCC1)CC3.

What is the InChIKey of 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid?

The InChIKey is BAHBDPWIXMBTRC-ZBQRRTSWSA-N. The full InChI is InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28-,31-/m0/s1.

What are the key properties of 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid?

10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid has a molecular weight of 495.70 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[(1S,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-10-oxodecanoic acid is sourced from PubChem (CID 15976952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).