17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene

C41H30O3S — CID 170543903

About 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene

17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene (PubChem CID 170543903) has the molecular formula C41H30O3S and a molecular weight of 602.76 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene.

Molecular Properties

• Compound Name: 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene
• PubChem CID: 170543903
• Molecular Formula: C41H30O3S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.19
• IUPAC Name: 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene
• SMILES: COc1ccc(C2(c3ccc(SC)cc3)C=Cc3c(Oc4ccccc4)cc4c5ccccc5c5ccccc5c4c3O2)cc1
• InChI: InChI=1S/C41H30O3S/c1-42-29-20-16-27(17-21-29)41(28-18-22-31(45-2)23-19-28)25-24-36-38(43-30-10-4-3-5-11-30)26-37-34-14-7-6-12-32(34)33-13-8-9-15-35(33)39(37)40(36)44-41/h3-26H,1-2H3
• InChIKey: LTSMTJBHCKXBDN-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene?

The IUPAC name of 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene (CID 170543903) is 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene.

What is the SMILES notation for 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene?

The canonical SMILES for 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene is COc1ccc(C2(c3ccc(SC)cc3)C=Cc3c(Oc4ccccc4)cc4c5ccccc5c5ccccc5c4c3O2)cc1.

What is the InChIKey of 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene?

The InChIKey is LTSMTJBHCKXBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O3S/c1-42-29-20-16-27(17-21-29)41(28-18-22-31(45-2)23-19-28)25-24-36-38(43-30-10-4-3-5-11-30)26-37-34-14-7-6-12-32(34)33-13-8-9-15-35(33)39(37)40(36)44-41/h3-26H,1-2H3.

What are the key properties of 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene?

17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene has a molecular weight of 602.76 g/mol, XLogP of 11.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene is sourced from PubChem (CID 170543903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).