(19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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

C41H55ClF2N4O5S — CID 148787832

About (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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 148787832) has the molecular formula C41H55ClF2N4O5S and a molecular weight of 789.43 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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: 148787832
• Molecular Formula: C41H55ClF2N4O5S
• Molecular Weight: 789.43 g/mol
• Exact Mass: 788.35
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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(CN2CCN3CCC(F)(F)C[C@H]3C2)/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/C41H55ClF2N4O5S/c1-28-7-6-15-40(52-3,27-46-19-20-47-18-16-41(43,44)23-35(47)25-46)36-13-10-32(36)24-48-17-5-4-8-30-21-34(42)12-9-33(30)26-53-38-14-11-31(22-37(38)48)39(49)45-54(50,51)29(28)2/h6,9,11-12,14-15,21-22,28-29,32,35-36H,4-5,7-8,10,13,16-20,23-27H2,1-3H3,(H,45,49)/b15-6-/t28-,29+,32-,35-,36+,40+/m0/s1
• InChIKey: OLOSJMZCRYLMAY-IMXARBOSSA-N
• XLogP: 6.93
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.43
LogP ≤ 5	6.93
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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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 148787832) is (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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(CN2CCN3CCC(F)(F)C[C@H]3C2)/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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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 OLOSJMZCRYLMAY-IMXARBOSSA-N. The full InChI is InChI=1S/C41H55ClF2N4O5S/c1-28-7-6-15-40(52-3,27-46-19-20-47-18-16-41(43,44)23-35(47)25-46)36-13-10-32(36)24-48-17-5-4-8-30-21-34(42)12-9-33(30)26-53-38-14-11-31(22-37(38)48)39(49)45-54(50,51)29(28)2/h6,9,11-12,14-15,21-22,28-29,32,35-36H,4-5,7-8,10,13,16-20,23-27H2,1-3H3,(H,45,49)/b15-6-/t28-,29+,32-,35-,36+,40+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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 789.43 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-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 148787832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).