methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate

C34H43ClN2O5 — CID 153341115

About methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate

methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate (PubChem CID 153341115) has the molecular formula C34H43ClN2O5 and a molecular weight of 595.18 g/mol. Its IUPAC name is methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate.

Molecular Properties

• Compound Name: methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
• PubChem CID: 153341115
• Molecular Formula: C34H43ClN2O5
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.29
• IUPAC Name: methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
• SMILES: COC(=O)[C@@H]1CC(=O)N(C)CC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
• InChI: InChI=1S/C34H43ClN2O5/c1-36-16-6-5-9-31(40-2)28-14-11-25(28)21-37-17-7-4-8-23-18-27(35)13-10-26(23)22-42-32-15-12-24(19-30(32)37)29(20-33(36)38)34(39)41-3/h5,9-10,12-13,15,18-19,25,28-29,31H,4,6-8,11,14,16-17,20-22H2,1-3H3/b9-5-/t25-,28+,29+,31-/m0/s1
• InChIKey: OXWJGUOAMLKLEI-DITNRKNJSA-N
• XLogP: 6.17
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
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 methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?

The IUPAC name of methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate (CID 153341115) is methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate.

What is the SMILES notation for methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?

The canonical SMILES for methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate is COC(=O)[C@@H]1CC(=O)N(C)CC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.

What is the InChIKey of methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?

The InChIKey is OXWJGUOAMLKLEI-DITNRKNJSA-N. The full InChI is InChI=1S/C34H43ClN2O5/c1-36-16-6-5-9-31(40-2)28-14-11-25(28)21-37-17-7-4-8-23-18-27(35)13-10-26(23)22-42-32-15-12-24(19-30(32)37)29(20-33(36)38)34(39)41-3/h5,9-10,12-13,15,18-19,25,28-29,31H,4,6-8,11,14,16-17,20-22H2,1-3H3/b9-5-/t25-,28+,29+,31-/m0/s1.

What are the key properties of methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?

methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate has a molecular weight of 595.18 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate is sourced from PubChem (CID 153341115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).