4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C23H29N3OS3 — CID 3485793

About 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 3485793) has the molecular formula C23H29N3OS3 and a molecular weight of 459.71 g/mol. Its IUPAC name is 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

• Compound Name: 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
• PubChem CID: 3485793
• Molecular Formula: C23H29N3OS3
• Molecular Weight: 459.71 g/mol
• Exact Mass: 459.15
• IUPAC Name: 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
• SMILES: C=C(C)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
• InChI: InChI=1S/C23H29N3OS3/c1-12(2)8-16-15-10-27-23(5,6)9-14(15)17-18-19(30-20(17)24-16)21(29-11-13(3)4)26-22(25-18)28-7/h12H,3,8-11H2,1-2,4-7H3
• InChIKey: MHXOEXFICYFAHY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 47.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.71
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The IUPAC name of 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 3485793) is 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

What is the SMILES notation for 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The canonical SMILES for 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is C=C(C)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3.

What is the InChIKey of 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The InChIKey is MHXOEXFICYFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS3/c1-12(2)8-16-15-10-27-23(5,6)9-14(15)17-18-19(30-20(17)24-16)21(29-11-13(3)4)26-22(25-18)28-7/h12H,3,8-11H2,1-2,4-7H3.

What are the key properties of 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 459.71 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-13-(2-methylprop-2-enylsulfanyl)-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 3485793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).