(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one

C37H44ClN3O6S — CID 138670349

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one

(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one (PubChem CID 138670349) has the molecular formula C37H44ClN3O6S and a molecular weight of 694.29 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
• PubChem CID: 138670349
• Molecular Formula: C37H44ClN3O6S
• Molecular Weight: 694.29 g/mol
• Exact Mass: 693.26
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
• SMILES: COc1ccc([C@]2(O)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)cn1
• InChI: InChI=1S/C37H44ClN3O6S/c1-24-7-6-17-37(43,30-12-16-35(46-3)39-21-30)32-14-10-28(32)22-41-18-5-4-8-26-19-31(38)13-9-29(26)23-47-34-15-11-27(20-33(34)41)36(42)40-48(44,45)25(24)2/h6,9,11-13,15-17,19-21,24-25,28,32,43H,4-5,7-8,10,14,18,22-23H2,1-3H3,(H,40,42)/b17-6-/t24-,25+,28-,32+,37+/m0/s1
• InChIKey: RZOPIGGKJOGFTP-YQPBGCEPSA-N
• XLogP: 6.42
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.29
LogP ≤ 5	6.42
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 (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one?

The IUPAC name of (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one (CID 138670349) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one.

What is the SMILES notation for (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one?

The canonical SMILES for (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one is COc1ccc([C@]2(O)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)cn1.

What is the InChIKey of (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one?

The InChIKey is RZOPIGGKJOGFTP-YQPBGCEPSA-N. The full InChI is InChI=1S/C37H44ClN3O6S/c1-24-7-6-17-37(43,30-12-16-35(46-3)39-21-30)32-14-10-28(32)22-41-18-5-4-8-26-19-31(38)13-9-29(26)23-47-34-15-11-27(20-33(34)41)36(42)40-48(44,45)25(24)2/h6,9,11-13,15-17,19-21,24-25,28,32,43H,4-5,7-8,10,14,18,22-23H2,1-3H3,(H,40,42)/b17-6-/t24-,25+,28-,32+,37+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one?

(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one has a molecular weight of 694.29 g/mol, XLogP of 6.42, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-23-(6-methoxy-3-pyridinyl)-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one is sourced from PubChem (CID 138670349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).