(19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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

C36H44Cl2N4O5S — CID 146529250

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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 146529250) has the molecular formula C36H44Cl2N4O5S and a molecular weight of 715.74 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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: 146529250
• Molecular Formula: C36H44Cl2N4O5S
• Molecular Weight: 715.74 g/mol
• Exact Mass: 714.24
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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: CO[C@]1(c2cnc(Cl)n2C)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H44Cl2N4O5S/c1-23-8-7-16-36(46-4,33-20-39-35(38)41(33)3)30-14-11-27(30)21-42-17-6-5-9-25-18-29(37)13-10-28(25)22-47-32-15-12-26(19-31(32)42)34(43)40-48(44,45)24(23)2/h7,10,12-13,15-16,18-20,23-24,27,30H,5-6,8-9,11,14,17,21-22H2,1-4H3,(H,40,43)/b16-7-/t23-,24+,27-,30+,36+/m0/s1
• InChIKey: ANNULWQSMZUSJE-CTYHUHHTSA-N
• XLogP: 7.06
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.74
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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 146529250) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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 CO[C@]1(c2cnc(Cl)n2C)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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 ANNULWQSMZUSJE-CTYHUHHTSA-N. The full InChI is InChI=1S/C36H44Cl2N4O5S/c1-23-8-7-16-36(46-4,33-20-39-35(38)41(33)3)30-14-11-27(30)21-42-17-6-5-9-25-18-29(37)13-10-28(25)22-47-32-15-12-26(19-31(32)42)34(43)40-48(44,45)24(23)2/h7,10,12-13,15-16,18-20,23-24,27,30H,5-6,8-9,11,14,17,21-22H2,1-4H3,(H,40,43)/b16-7-/t23-,24+,27-,30+,36+/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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 715.74 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-(2-chloro-3-methylimidazol-4-yl)-23-methoxy-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 146529250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).