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]-1-(oxetan-3-yl)pyrazole-4-carboxamide

C39H48ClN5O6S — CID 170154384

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide (PubChem CID 170154384) has the molecular formula C39H48ClN5O6S and a molecular weight of 750.36 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]-1-(oxetan-3-yl)pyrazole-4-carboxamide.

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide
• PubChem CID: 170154384
• Molecular Formula: C39H48ClN5O6S
• Molecular Weight: 750.36 g/mol
• Exact Mass: 749.30
• 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]-1-(oxetan-3-yl)pyrazole-4-carboxamide
• SMILES: CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(NC(=O)c2cnn(C3COC3)c2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C39H48ClN5O6S/c1-25-7-6-9-36(49-3)34-14-11-30(34)21-44-20-29-10-13-32(40)17-27(29)8-4-5-16-51-37-15-12-28(18-35(37)44)38(46)42-52(48,26(25)2)43-39(47)31-19-41-45(22-31)33-23-50-24-33/h6,9-10,12-13,15,17-19,22,25-26,30,33-34,36H,4-5,7-8,11,14,16,20-21,23-24H2,1-3H3,(H,42,43,46,47,48)/b9-6+/t25-,26+,30-,34+,36-,52?/m0/s1
• InChIKey: WGBKBJHELDNTFS-AHMFFNOUSA-N
• XLogP: 6.81
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.36
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide?

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide (CID 170154384) 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]-1-(oxetan-3-yl)pyrazole-4-carboxamide.

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide?

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide is CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(NC(=O)c2cnn(C3COC3)c2)=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]-1-(oxetan-3-yl)pyrazole-4-carboxamide?

The InChIKey is WGBKBJHELDNTFS-AHMFFNOUSA-N. The full InChI is InChI=1S/C39H48ClN5O6S/c1-25-7-6-9-36(49-3)34-14-11-30(34)21-44-20-29-10-13-32(40)17-27(29)8-4-5-16-51-37-15-12-28(18-35(37)44)38(46)42-52(48,26(25)2)43-39(47)31-19-41-45(22-31)33-23-50-24-33/h6,9-10,12-13,15,17-19,22,25-26,30,33-34,36H,4-5,7-8,11,14,16,20-21,23-24H2,1-3H3,(H,42,43,46,47,48)/b9-6+/t25-,26+,30-,34+,36-,52?/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]-1-(oxetan-3-yl)pyrazole-4-carboxamide?

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]-1-(oxetan-3-yl)pyrazole-4-carboxamide has a molecular weight of 750.36 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(oxetan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 170154384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).