8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide

C31H21NO5S2 — CID 58339831

About 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide

8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide (PubChem CID 58339831) has the molecular formula C31H21NO5S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide.

Molecular Properties

• Compound Name: 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide
• PubChem CID: 58339831
• Molecular Formula: C31H21NO5S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.09
• IUPAC Name: 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide
• SMILES: Cc1ccc(-n2c3cc(C)ccc3c3oc4cc5c(cc4c32)S(=O)(=O)C2=C5S(=O)(=O)c3cc(C)ccc32)cc1
• InChI: InChI=1S/C31H21NO5S2/c1-16-4-8-19(9-5-16)32-24-12-17(2)6-10-20(24)29-28(32)22-15-27-23(14-25(22)37-29)31-30(39(27,35)36)21-11-7-18(3)13-26(21)38(31,33)34/h4-15H,1-3H3
• InChIKey: AAZLVQIDXZSOPL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide?

The IUPAC name of 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide (CID 58339831) is 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide.

What is the SMILES notation for 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide?

The canonical SMILES for 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide is Cc1ccc(-n2c3cc(C)ccc3c3oc4cc5c(cc4c32)S(=O)(=O)C2=C5S(=O)(=O)c3cc(C)ccc32)cc1.

What is the InChIKey of 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide?

The InChIKey is AAZLVQIDXZSOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO5S2/c1-16-4-8-19(9-5-16)32-24-12-17(2)6-10-20(24)29-28(32)22-15-27-23(14-25(22)37-29)31-30(39(27,35)36)21-11-7-18(3)13-26(21)38(31,33)34/h4-15H,1-3H3.

What are the key properties of 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide?

8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide has a molecular weight of 551.65 g/mol, XLogP of 6.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide is sourced from PubChem (CID 58339831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).