(9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H26N4O8S2 — CID 78579251

About (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78579251) has the molecular formula C33H26N4O8S2 and a molecular weight of 670.73 g/mol. Its IUPAC name is (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 78579251
• Molecular Formula: C33H26N4O8S2
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.12
• IUPAC Name: (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(COc2ccc([N+](=O)[O-])cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C33H26N4O8S2/c1-15-2-4-16(5-3-15)14-45-23-11-10-19(37(43)44)12-20(23)24-25-21-13-22(28(25)46-30-29(24)47-33(40)34-30)27-26(21)31(38)35(32(27)39)17-6-8-18(9-7-17)36(41)42/h2-12,21-22,24-28H,13-14H2,1H3,(H,34,40)
• InChIKey: YDGQZIIIHANTEZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 165.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78579251) is (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(COc2ccc([N+](=O)[O-])cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)cc1.

What is the InChIKey of (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is YDGQZIIIHANTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O8S2/c1-15-2-4-16(5-3-15)14-45-23-11-10-19(37(43)44)12-20(23)24-25-21-13-22(28(25)46-30-29(24)47-33(40)34-30)27-26(21)31(38)35(32(27)39)17-6-8-18(9-7-17)36(41)42/h2-12,21-22,24-28H,13-14H2,1H3,(H,34,40).

What are the key properties of (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 670.73 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78579251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).