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

C45H65ClN4O6S — CID 163927978

About (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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

(22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 163927978) has the molecular formula C45H65ClN4O6S and a molecular weight of 825.56 g/mol. Its IUPAC name is (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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: (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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: 163927978
• Molecular Formula: C45H65ClN4O6S
• Molecular Weight: 825.56 g/mol
• Exact Mass: 824.43
• IUPAC Name: (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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: CCO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C\C[C@H](C)[C@@H](CCOC)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2(C)CC[C@H]21
• InChI: InChI=1S/C45H65ClN4O6S/c1-5-56-45(32-48-24-25-49-22-9-7-13-38(49)29-48)20-10-11-33(2)41(19-26-54-4)57(52,53)47-43(51)35-15-17-40-39(28-35)50(31-44(3)21-18-42(44)45)23-8-6-12-34-27-37(46)16-14-36(34)30-55-40/h10,14-17,20,27-28,33,38,41-42H,5-9,11-13,18-19,21-26,29-32H2,1-4H3,(H,47,51)/b20-10-/t33-,38+,41+,42+,44?,45-/m0/s1
• InChIKey: RGDYFQURVAUHMW-LBRCTTQUSA-N
• XLogP: 7.48
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.56
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 163927978) is (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 CCO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C\C[C@H](C)[C@@H](CCOC)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2(C)CC[C@H]21.

What is the InChIKey of (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 RGDYFQURVAUHMW-LBRCTTQUSA-N. The full InChI is InChI=1S/C45H65ClN4O6S/c1-5-56-45(32-48-24-25-49-22-9-7-13-38(49)29-48)20-10-11-33(2)41(19-26-54-4)57(52,53)47-43(51)35-15-17-40-39(28-35)50(31-44(3)21-18-42(44)45)23-8-6-12-34-27-37(46)16-14-36(34)30-55-40/h10,14-17,20,27-28,33,38,41-42H,5-9,11-13,18-19,21-26,29-32H2,1-4H3,(H,47,51)/b20-10-/t33-,38+,41+,42+,44?,45-/m0/s1.

What are the key properties of (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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?

(22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 825.56 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-ethoxy-28-(2-methoxyethyl)-19,27-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 163927978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).