(3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one

C89H107Cl2N11O10S3 — CID 159136785

About (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one

(3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one (PubChem CID 159136785) has the molecular formula C89H107Cl2N11O10S3 and a molecular weight of 1658.01 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one
• PubChem CID: 159136785
• Molecular Formula: C89H107Cl2N11O10S3
• Molecular Weight: 1658.01 g/mol
• Exact Mass: 1655.67
• IUPAC Name: (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)CCCCOCCOCCOCCCCC(=O)CCCC[C@H]1SC[C@H]3NC(=O)N[C@H]31)c1nncn1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)CCCCOCCOCCOCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nnc(C)n1-2
• InChI: InChI=1S/C49H54ClN5O4S.C40H53ClN6O6S2/c1-35-36(2)60-48-45(35)46(38-23-25-42(50)26-24-38)52-44(47-54-53-37(3)55(47)48)34-43(56)22-13-14-28-57-30-32-59-33-31-58-29-15-27-51-49(39-16-7-4-8-17-39,40-18-9-5-10-19-40)41-20-11-6-12-21-41;1-26-27(2)55-39-35(26)36(28-13-15-29(41)16-14-28)43-32(38-46-42-25-47(38)39)23-31(49)11-6-8-18-52-20-22-53-21-19-51-17-7-5-10-30(48)9-3-4-12-34-37-33(24-54-34)44-40(50)45-37/h4-12,16-21,23-26,44,51H,13-15,22,27-34H2,1-3H3;13-16,25,32-34,37H,3-12,17-24H2,1-2H3,(H2,44,45,50)/t44-;32-,33-,34-,37-/m11/s1
• InChIKey: KHPAZVKCSCPHKQ-UCDQUNOGSA-N
• XLogP: 17.09
• TPSA: 245.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.01
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one?

The IUPAC name of (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one (CID 159136785) is (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one.

What is the SMILES notation for (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one?

The canonical SMILES for (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)CCCCOCCOCCOCCCCC(=O)CCCC[C@H]1SC[C@H]3NC(=O)N[C@H]31)c1nncn1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)CCCCOCCOCCOCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nnc(C)n1-2.

What is the InChIKey of (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one?

The InChIKey is KHPAZVKCSCPHKQ-UCDQUNOGSA-N. The full InChI is InChI=1S/C49H54ClN5O4S.C40H53ClN6O6S2/c1-35-36(2)60-48-45(35)46(38-23-25-42(50)26-24-38)52-44(47-54-53-37(3)55(47)48)34-43(56)22-13-14-28-57-30-32-59-33-31-58-29-15-27-51-49(39-16-7-4-8-17-39,40-18-9-5-10-19-40)41-20-11-6-12-21-41;1-26-27(2)55-39-35(26)36(28-13-15-29(41)16-14-28)43-32(38-46-42-25-47(38)39)23-31(49)11-6-8-18-52-20-22-53-21-19-51-17-7-5-10-30(48)9-3-4-12-34-37-33(24-54-34)44-40(50)45-37/h4-12,16-21,23-26,44,51H,13-15,22,27-34H2,1-3H3;13-16,25,32-34,37H,3-12,17-24H2,1-2H3,(H2,44,45,50)/t44-;32-,33-,34-,37-/m11/s1.

What are the key properties of (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one?

(3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one has a molecular weight of 1658.01 g/mol, XLogP of 17.09, 46 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6aS)-4-[9-[2-[2-[6-[(9R)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-5-oxohexoxy]ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;1-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-6-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]hexan-2-one is sourced from PubChem (CID 159136785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).