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

C32H40ClN3O6 — CID 139477931

About methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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 139477931) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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: 139477931
• Molecular Formula: C32H40ClN3O6
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.26
• IUPAC Name: methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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@@]1(O)CC(=O)N(C)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1nc32
• InChI: InChI=1S/C32H40ClN3O6/c1-35-15-5-4-8-26(37)25-12-10-22(25)19-36-16-6-3-7-21-17-24(33)11-9-23(21)20-42-27-13-14-28(34-30(27)36)32(40,18-29(35)38)31(39)41-2/h4,8-9,11,13-14,17,22,25-26,37,40H,3,5-7,10,12,15-16,18-20H2,1-2H3/b8-4-/t22-,25+,26-,32+/m0/s1
• InChIKey: JIDWCZSYRPSKJF-LMOVILNVSA-N
• XLogP: 4.01
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
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 methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate (CID 139477931) is methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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@@]1(O)CC(=O)N(C)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1nc32.

What is the InChIKey of methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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 JIDWCZSYRPSKJF-LMOVILNVSA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-35-15-5-4-8-26(37)25-12-10-22(25)19-36-16-6-3-7-21-17-24(33)11-9-23(21)20-42-27-13-14-28(34-30(27)36)32(40,18-29(35)38)31(39)41-2/h4,8-9,11,13-14,17,22,25-26,37,40H,3,5-7,10,12,15-16,18-20H2,1-2H3/b8-4-/t22-,25+,26-,32+/m0/s1.

What are the key properties of methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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 598.14 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[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 139477931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).