(16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

C28H33N5O2S — CID 170667288

About (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

(16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (PubChem CID 170667288) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.

Molecular Properties

• Compound Name: (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
• PubChem CID: 170667288
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
• SMILES: CCCCN1CCN2C[C@@H](C1)Oc1cc(-c3c(C)cccc3C)nc(n1)NSc1cccc(c1)C2=O
• InChI: InChI=1S/C28H33N5O2S/c1-4-5-12-32-13-14-33-18-22(17-32)35-25-16-24(26-19(2)8-6-9-20(26)3)29-28(30-25)31-36-23-11-7-10-21(15-23)27(33)34/h6-11,15-16,22H,4-5,12-14,17-18H2,1-3H3,(H,29,30,31)/t22-/m1/s1
• InChIKey: DTUZQIKXQCGVMO-JOCHJYFZSA-N
• XLogP: 5.20
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?

The IUPAC name of (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (CID 170667288) is (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.

What is the SMILES notation for (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?

The canonical SMILES for (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is CCCCN1CCN2C[C@@H](C1)Oc1cc(-c3c(C)cccc3C)nc(n1)NSc1cccc(c1)C2=O.

What is the InChIKey of (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?

The InChIKey is DTUZQIKXQCGVMO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-4-5-12-32-13-14-33-18-22(17-32)35-25-16-24(26-19(2)8-6-9-20(26)3)29-28(30-25)31-36-23-11-7-10-21(15-23)27(33)34/h6-11,15-16,22H,4-5,12-14,17-18H2,1-3H3,(H,29,30,31)/t22-/m1/s1.

What are the key properties of (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?

(16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one has a molecular weight of 503.67 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is sourced from PubChem (CID 170667288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).