(19R,22R,23R,24E,27S,28R)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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

C41H55ClN4O6S — CID 142443616

About (19R,22R,23R,24E,27S,28R)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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 142443616) has the molecular formula C41H55ClN4O6S and a molecular weight of 767.43 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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: 142443616
• Molecular Formula: C41H55ClN4O6S
• Molecular Weight: 767.43 g/mol
• Exact Mass: 766.35
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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(CN2C[C@H]3CCCCN3CC2=O)/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/C41H55ClN4O6S/c1-28-9-8-18-41(51-3,27-46-24-35-11-5-7-19-44(35)25-39(46)47)36-16-13-32(36)23-45-20-6-4-10-30-21-34(42)15-12-33(30)26-52-38-17-14-31(22-37(38)45)40(48)43-53(49,50)29(28)2/h8,12,14-15,17-18,21-22,28-29,32,35-36H,4-7,9-11,13,16,19-20,23-27H2,1-3H3,(H,43,48)/b18-8-/t28-,29+,32-,35+,36+,41-/m0/s1
• InChIKey: BPLNVYSSBSXVPM-OCYNFIMPSA-N
• XLogP: 6.21
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.43
LogP ≤ 5	6.21
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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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 142443616) is (19R,22R,23R,24E,27S,28R)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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(CN2C[C@H]3CCCCN3CC2=O)/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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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 BPLNVYSSBSXVPM-OCYNFIMPSA-N. The full InChI is InChI=1S/C41H55ClN4O6S/c1-28-9-8-18-41(51-3,27-46-24-35-11-5-7-19-44(35)25-39(46)47)36-16-13-32(36)23-45-20-6-4-10-30-21-34(42)15-12-33(30)26-52-38-17-14-31(22-37(38)45)40(48)43-53(49,50)29(28)2/h8,12,14-15,17-18,21-22,28-29,32,35-36H,4-7,9-11,13,16,19-20,23-27H2,1-3H3,(H,43,48)/b18-8-/t28-,29+,32-,35+,36+,41-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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 767.43 g/mol, XLogP of 6.21, 3 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)-23-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-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 142443616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).