1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea

C35H45ClN4O6S — CID 156892436

About 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea

1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea (PubChem CID 156892436) has the molecular formula C35H45ClN4O6S and a molecular weight of 685.29 g/mol. Its IUPAC name is 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea
• PubChem CID: 156892436
• Molecular Formula: C35H45ClN4O6S
• Molecular Weight: 685.29 g/mol
• Exact Mass: 684.27
• IUPAC Name: 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)NC2CC2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C35H45ClN4O6S/c1-35(2)33(41)38-47(43,39-34(42)37-27-12-13-27)28-14-16-32-30(20-28)40(21-24-10-15-29(24)31(44-3)8-6-18-46-35)17-5-4-7-23-19-26(36)11-9-25(23)22-45-32/h6,8-9,11,14,16,19-20,24,27,29,31H,4-5,7,10,12-13,15,17-18,21-22H2,1-3H3,(H2,37,38,39,41,42,43)/b8-6-/t24-,29+,31-,47?/m0/s1
• InChIKey: IEBHDNJGUJKBCH-CIKNQKJZSA-N
• XLogP: 6.20
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.29
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea?

The IUPAC name of 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea (CID 156892436) is 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea.

What is the SMILES notation for 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea?

The canonical SMILES for 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)NC2CC2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea?

The InChIKey is IEBHDNJGUJKBCH-CIKNQKJZSA-N. The full InChI is InChI=1S/C35H45ClN4O6S/c1-35(2)33(41)38-47(43,39-34(42)37-27-12-13-27)28-14-16-32-30(20-28)40(21-24-10-15-29(24)31(44-3)8-6-18-46-35)17-5-4-7-23-19-26(36)11-9-25(23)22-45-32/h6,8-9,11,14,16,19-20,24,27,29,31H,4-5,7,10,12-13,15,17-18,21-22H2,1-3H3,(H2,37,38,39,41,42,43)/b8-6-/t24-,29+,31-,47?/m0/s1.

What are the key properties of 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea?

1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea has a molecular weight of 685.29 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]-3-cyclopropylurea is sourced from PubChem (CID 156892436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).