(9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H24N4OS2 — CID 136752717

About (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136752717) has the molecular formula C27H24N4OS2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136752717
• Molecular Formula: C27H24N4OS2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.14
• IUPAC Name: (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1
• InChI: InChI=1S/C27H24N4OS2/c1-16-8-10-17(11-9-16)24-22-23(28-26-29-27(34-3)30-31(24)26)20-6-4-5-7-21(20)32-25(22)18-12-14-19(33-2)15-13-18/h4-15,24-25H,1-3H3,(H,28,29,30)/t24-,25+/m0/s1
• InChIKey: NTBPQYPGQMEMBE-LOSJGSFVSA-N
• XLogP: 6.59
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136752717) is (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1.

What is the InChIKey of (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is NTBPQYPGQMEMBE-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H24N4OS2/c1-16-8-10-17(11-9-16)24-22-23(28-26-29-27(34-3)30-31(24)26)20-6-4-5-7-21(20)32-25(22)18-12-14-19(33-2)15-13-18/h4-15,24-25H,1-3H3,(H,28,29,30)/t24-,25+/m0/s1.

What are the key properties of (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 484.65 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136752717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).