(19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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

C40H55ClN4O7S2 — CID 147498477

About (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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 147498477) has the molecular formula C40H55ClN4O7S2 and a molecular weight of 803.49 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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: 147498477
• Molecular Formula: C40H55ClN4O7S2
• Molecular Weight: 803.49 g/mol
• Exact Mass: 802.32
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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(CN2CCN3CCS(=O)(=O)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/C40H55ClN4O7S2/c1-28-7-6-15-40(51-3,27-43-17-18-44-19-20-53(47,48)26-35(44)24-43)36-13-10-32(36)23-45-16-5-4-8-30-21-34(41)12-9-33(30)25-52-38-14-11-31(22-37(38)45)39(46)42-54(49,50)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,42,46)/b15-6-/t28-,29+,32-,35-,36+,40+/m0/s1
• InChIKey: FGYJMFLTFJHGSD-IMXARBOSSA-N
• XLogP: 4.93
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.49
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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 147498477) is (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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(CN2CCN3CCS(=O)(=O)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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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 FGYJMFLTFJHGSD-IMXARBOSSA-N. The full InChI is InChI=1S/C40H55ClN4O7S2/c1-28-7-6-15-40(51-3,27-43-17-18-44-19-20-53(47,48)26-35(44)24-43)36-13-10-32(36)23-45-16-5-4-8-30-21-34(41)12-9-33(30)25-52-38-14-11-31(22-37(38)45)39(46)42-54(49,50)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,42,46)/b15-6-/t28-,29+,32-,35-,36+,40+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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 803.49 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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 147498477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).