(1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H26Cl2N2O5S2 — CID 19250875

About (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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 19250875) has the molecular formula C33H26Cl2N2O5S2 and a molecular weight of 665.62 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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: 19250875
• Molecular Formula: C33H26Cl2N2O5S2
• Molecular Weight: 665.62 g/mol
• Exact Mass: 664.07
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc(Cl)ccc3OCc3cccc(Cl)c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C33H26Cl2N2O5S2/c1-41-19-8-6-18(7-9-19)37-31(38)26-21-13-22(27(26)32(37)39)28-25(21)24(29-30(43-28)36-33(40)44-29)20-12-17(35)5-10-23(20)42-14-15-3-2-4-16(34)11-15/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40)/t21-,22-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: WLWYYKOAGGKKBI-TVJAQQDDSA-N
• XLogP: 7.01
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250875) is (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc(Cl)ccc3OCc3cccc(Cl)c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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 WLWYYKOAGGKKBI-TVJAQQDDSA-N. The full InChI is InChI=1S/C33H26Cl2N2O5S2/c1-41-19-8-6-18(7-9-19)37-31(38)26-21-13-22(27(26)32(37)39)28-25(21)24(29-30(43-28)36-33(40)44-29)20-12-17(35)5-10-23(20)42-14-15-3-2-4-16(34)11-15/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40)/t21-,22-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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 665.62 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-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 19250875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).