methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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

C34H43ClN2O6 — CID 139477820

About methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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 139477820) has the molecular formula C34H43ClN2O6 and a molecular weight of 611.18 g/mol. Its IUPAC name is methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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: 139477820
• Molecular Formula: C34H43ClN2O6
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.28
• IUPAC Name: methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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@@]1(O)CC(=O)N(C)[C@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
• InChI: InChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(38)28-14-11-24(28)20-37-16-5-4-8-23-17-27(35)13-10-25(23)21-43-31-15-12-26(18-29(31)37)34(41,33(40)42-3)19-32(39)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,38,41H,4-5,7-8,11,14,16,19-21H2,1-3H3/b9-6-/t22-,24+,28-,30+,34-/m1/s1
• InChIKey: RXXYNXVGFKPLLR-AYQQWLOSSA-N
• XLogP: 5.01
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	5.01
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 methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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 139477820) is methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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@@]1(O)CC(=O)N(C)[C@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.

What is the InChIKey of methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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 RXXYNXVGFKPLLR-AYQQWLOSSA-N. The full InChI is InChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(38)28-14-11-24(28)20-37-16-5-4-8-23-17-27(35)13-10-25(23)21-43-31-15-12-26(18-29(31)37)34(41,33(40)42-3)19-32(39)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,38,41H,4-5,7-8,11,14,16,19-21H2,1-3H3/b9-6-/t22-,24+,28-,30+,34-/m1/s1.

What are the key properties of methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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 611.18 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-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 139477820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).