(22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide

C38H51ClN4O7S — CID 153341202

About (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide

(22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide (PubChem CID 153341202) has the molecular formula C38H51ClN4O7S and a molecular weight of 743.37 g/mol. Its IUPAC name is (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide.

Molecular Properties

• Compound Name: (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide
• PubChem CID: 153341202
• Molecular Formula: C38H51ClN4O7S
• Molecular Weight: 743.37 g/mol
• Exact Mass: 742.32
• IUPAC Name: (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide
• SMILES: CO[C@H]1/C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N2CCCC2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2(C)CC[C@@H]12
• InChI: InChI=1S/C38H51ClN4O7S/c1-37-17-16-31(37)33(49-3)11-5-6-18-41(2)35(44)24-38(46,36(45)40-51(47,48)43-20-8-9-21-43)29-13-15-34-32(23-29)42(26-37)19-7-4-10-27-22-30(39)14-12-28(27)25-50-34/h5,11-15,22-23,31,33,46H,4,6-10,16-21,24-26H2,1-3H3,(H,40,45)/b11-5-/t31-,33-,37?,38+/m0/s1
• InChIKey: STIDSLORKRJMQP-XPRAIGINSA-N
• XLogP: 4.95
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.37
LogP ≤ 5	4.95
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 (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide?

The IUPAC name of (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide (CID 153341202) is (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide.

What is the SMILES notation for (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide?

The canonical SMILES for (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide is CO[C@H]1/C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N2CCCC2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2(C)CC[C@@H]12.

What is the InChIKey of (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide?

The InChIKey is STIDSLORKRJMQP-XPRAIGINSA-N. The full InChI is InChI=1S/C38H51ClN4O7S/c1-37-17-16-31(37)33(49-3)11-5-6-18-41(2)35(44)24-38(46,36(45)40-51(47,48)43-20-8-9-21-43)29-13-15-34-32(23-29)42(26-37)19-7-4-10-27-22-30(39)14-12-28(27)25-50-34/h5,11-15,22-23,31,33,46H,4,6-10,16-21,24-26H2,1-3H3,(H,40,45)/b11-5-/t31-,33-,37?,38+/m0/s1.

What are the key properties of (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide?

(22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide has a molecular weight of 743.37 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-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-carboxamide is sourced from PubChem (CID 153341202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).