(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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

C39H55ClN4O5S — CID 146650135

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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 146650135) has the molecular formula C39H55ClN4O5S and a molecular weight of 727.41 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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: 146650135
• Molecular Formula: C39H55ClN4O5S
• Molecular Weight: 727.41 g/mol
• Exact Mass: 726.36
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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: CCN1CCN(C[C@@]2(OC)/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)CC1
• InChI: InChI=1S/C39H55ClN4O5S/c1-5-42-19-21-43(22-20-42)27-39(48-4)17-8-9-28(2)29(3)50(46,47)41-38(45)31-13-16-37-36(24-31)44(25-32-12-15-35(32)39)18-7-6-10-30-23-34(40)14-11-33(30)26-49-37/h8,11,13-14,16-17,23-24,28-29,32,35H,5-7,9-10,12,15,18-22,25-27H2,1-4H3,(H,41,45)/b17-8-/t28-,29+,32-,35+,39-/m0/s1
• InChIKey: OCOGRRCKFAGEGS-IXEFHXMXSA-N
• XLogP: 6.15
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.41
LogP ≤ 5	6.15
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-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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 146650135) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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 CCN1CCN(C[C@@]2(OC)/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)CC1.

What is the InChIKey of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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 OCOGRRCKFAGEGS-IXEFHXMXSA-N. The full InChI is InChI=1S/C39H55ClN4O5S/c1-5-42-19-21-43(22-20-42)27-39(48-4)17-8-9-28(2)29(3)50(46,47)41-38(45)31-13-16-37-36(24-31)44(25-32-12-15-35(32)39)18-7-6-10-30-23-34(40)14-11-33(30)26-49-37/h8,11,13-14,16-17,23-24,28-29,32,35H,5-7,9-10,12,15,18-22,25-27H2,1-4H3,(H,41,45)/b17-8-/t28-,29+,32-,35+,39-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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 727.41 g/mol, XLogP of 6.15, 4 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-[(4-ethylpiperazin-1-yl)methyl]-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 146650135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).