(1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C28H26N2O6S2 — CID 176535651

About (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 176535651) has the molecular formula C28H26N2O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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: (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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: 176535651
• Molecular Formula: C28H26N2O6S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.12
• IUPAC Name: (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc(OC)c1O
• InChI: InChI=1S/C28H26N2O6S2/c1-11-4-6-13(7-5-11)30-26(32)20-14-10-15(21(20)27(30)33)23-19(14)18(24-25(37-23)29-28(34)38-24)12-8-16(35-2)22(31)17(9-12)36-3/h4-9,14-15,18-21,23,31H,10H2,1-3H3,(H,29,34)/t14-,15-,18?,19?,20?,21?,23?/m1/s1
• InChIKey: OOFHONLHNIHHLH-XKIPGABCSA-N
• XLogP: 4.15
• TPSA: 108.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 176535651) is (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc(OC)c1O.

What is the InChIKey of (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 OOFHONLHNIHHLH-XKIPGABCSA-N. The full InChI is InChI=1S/C28H26N2O6S2/c1-11-4-6-13(7-5-11)30-26(32)20-14-10-15(21(20)27(30)33)23-19(14)18(24-25(37-23)29-28(34)38-24)12-8-16(35-2)22(31)17(9-12)36-3/h4-9,14-15,18-21,23,31H,10H2,1-3H3,(H,29,34)/t14-,15-,18?,19?,20?,21?,23?/m1/s1.

What are the key properties of (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 550.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-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 176535651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).