1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea

C33H43ClN4O5S — CID 155224672

About 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea

1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea (PubChem CID 155224672) has the molecular formula C33H43ClN4O5S and a molecular weight of 643.25 g/mol. Its IUPAC name is 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea
• PubChem CID: 155224672
• Molecular Formula: C33H43ClN4O5S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.26
• IUPAC Name: 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea
• SMILES: CNC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1
• InChI: InChI=1S/C33H43ClN4O5S/c1-22-7-6-9-30(42-3)28-14-11-26(28)20-38-19-25-10-13-27(34)17-23(25)8-4-5-16-43-31-15-12-24(18-29(31)38)32(39)36-44(41,21-22)37-33(40)35-2/h6,9-10,12-13,15,17-18,22,26,28,30H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H2,35,36,37,39,40,41)/b9-6+/t22-,26-,28+,30-,44?/m0/s1
• InChIKey: UYSSUJBFRRPFDK-JICORZSESA-N
• XLogP: 6.15
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea?

The IUPAC name of 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea (CID 155224672) is 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea.

What is the SMILES notation for 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea?

The canonical SMILES for 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea is CNC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1.

What is the InChIKey of 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea?

The InChIKey is UYSSUJBFRRPFDK-JICORZSESA-N. The full InChI is InChI=1S/C33H43ClN4O5S/c1-22-7-6-9-30(42-3)28-14-11-26(28)20-38-19-25-10-13-27(34)17-23(25)8-4-5-16-43-31-15-12-24(18-29(31)38)32(39)36-44(41,21-22)37-33(40)35-2/h6,9-10,12-13,15,17-18,22,26,28,30H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H2,35,36,37,39,40,41)/b9-6+/t22-,26-,28+,30-,44?/m0/s1.

What are the key properties of 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea?

1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea has a molecular weight of 643.25 g/mol, XLogP of 6.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-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]-3-methylurea is sourced from PubChem (CID 155224672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).