(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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

C34H35N3O7S2 — CID 19252484

About (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 19252484) has the molecular formula C34H35N3O7S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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: 19252484
• Molecular Formula: C34H35N3O7S2
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.19
• IUPAC Name: (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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: CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C34H35N3O7S2/c1-3-43-23-14-18(6-9-22(23)44-16-24(38)36-10-12-42-13-11-36)25-26-20-15-21(29(26)45-31-30(25)46-34(41)35-31)28-27(20)32(39)37(33(28)40)19-7-4-17(2)5-8-19/h4-9,14,20-21,25-29H,3,10-13,15-16H2,1-2H3,(H,35,41)/t20-,21-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: VAMAHMGHAXADCW-UKJMQGMHSA-N
• XLogP: 4.06
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	4.06
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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 19252484) is (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 VAMAHMGHAXADCW-UKJMQGMHSA-N. The full InChI is InChI=1S/C34H35N3O7S2/c1-3-43-23-14-18(6-9-22(23)44-16-24(38)36-10-12-42-13-11-36)25-26-20-15-21(29(26)45-31-30(25)46-34(41)35-31)28-27(20)32(39)37(33(28)40)19-7-4-17(2)5-8-19/h4-9,14,20-21,25-29H,3,10-13,15-16H2,1-2H3,(H,35,41)/t20-,21-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 661.80 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 19252484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).