(1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H33N3O7S2 — CID 43851326

About (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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 43851326) has the molecular formula C33H33N3O7S2 and a molecular weight of 647.77 g/mol. Its IUPAC name is (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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: 43851326
• Molecular Formula: C33H33N3O7S2
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.18
• IUPAC Name: (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C33H33N3O7S2/c1-2-42-22-14-17(8-9-21(22)43-16-23(37)35-10-12-41-13-11-35)24-25-19-15-20(28(25)44-30-29(24)45-33(40)34-30)27-26(19)31(38)36(32(27)39)18-6-4-3-5-7-18/h3-9,14,19-20,24-28H,2,10-13,15-16H2,1H3,(H,34,40)/t19-,20-,24-,25?,26?,27?,28?/m1/s1
• InChIKey: UVSILPYFCFOIHS-ZEFGVQTPSA-N
• XLogP: 3.75
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43851326) is (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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 UVSILPYFCFOIHS-ZEFGVQTPSA-N. The full InChI is InChI=1S/C33H33N3O7S2/c1-2-42-22-14-17(8-9-21(22)43-16-23(37)35-10-12-41-13-11-35)24-25-19-15-20(28(25)44-30-29(24)45-33(40)34-30)27-26(19)31(38)36(32(27)39)18-6-4-3-5-7-18/h3-9,14,19-20,24-28H,2,10-13,15-16H2,1H3,(H,34,40)/t19-,20-,24-,25?,26?,27?,28?/m1/s1.

What are the key properties of (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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 647.77 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-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 43851326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).