N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide

C39H52ClN3O7S — CID 153364445

About N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide

N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide (PubChem CID 153364445) has the molecular formula C39H52ClN3O7S and a molecular weight of 742.38 g/mol. Its IUPAC name is N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide.

Molecular Properties

• Compound Name: N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide
• PubChem CID: 153364445
• Molecular Formula: C39H52ClN3O7S
• Molecular Weight: 742.38 g/mol
• Exact Mass: 741.32
• IUPAC Name: N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide
• SMILES: CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(NC(=O)COC2CCOCC2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C39H52ClN3O7S/c1-26-7-6-9-36(47-3)34-14-11-31(34)24-43-23-30-10-13-32(40)21-28(30)8-4-5-18-49-37-15-12-29(22-35(37)43)39(45)42-51(46,27(26)2)41-38(44)25-50-33-16-19-48-20-17-33/h6,9-10,12-13,15,21-22,26-27,31,33-34,36H,4-5,7-8,11,14,16-20,23-25H2,1-3H3,(H,41,42,44,45,46)/b9-6+/t26-,27+,31-,34+,36-,51?/m0/s1
• InChIKey: GGMVJBKOOSZYRX-ZWEPBCKLSA-N
• XLogP: 6.92
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.38
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide?

The IUPAC name of N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide (CID 153364445) is N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide.

What is the SMILES notation for N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide?

The canonical SMILES for N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide is CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(NC(=O)COC2CCOCC2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide?

The InChIKey is GGMVJBKOOSZYRX-ZWEPBCKLSA-N. The full InChI is InChI=1S/C39H52ClN3O7S/c1-26-7-6-9-36(47-3)34-14-11-31(34)24-43-23-30-10-13-32(40)21-28(30)8-4-5-18-49-37-15-12-29(22-35(37)43)39(45)42-51(46,27(26)2)41-38(44)25-50-33-16-19-48-20-17-33/h6,9-10,12-13,15,21-22,26-27,31,33-34,36H,4-5,7-8,11,14,16-20,23-25H2,1-3H3,(H,41,42,44,45,46)/b9-6+/t26-,27+,31-,34+,36-,51?/m0/s1.

What are the key properties of N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide?

N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide has a molecular weight of 742.38 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(21R,22S,24E,26S,27R,30R)-6-chloro-26-methoxy-21,22-dimethyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-(oxan-4-yloxy)acetamide is sourced from PubChem (CID 153364445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).