(19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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

C43H62ClN5O6S — CID 138743801

About (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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 138743801) has the molecular formula C43H62ClN5O6S and a molecular weight of 812.52 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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: 138743801
• Molecular Formula: C43H62ClN5O6S
• Molecular Weight: 812.52 g/mol
• Exact Mass: 811.41
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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(CN2CCN3CCOC[C@@H]3C2)/C=C\C[C@H](C)[C@@H](CCN(C)C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C43H62ClN5O6S/c1-31-8-7-17-43(53-4,30-47-20-21-48-22-23-54-29-37(48)27-47)38-14-11-34(38)26-49-18-6-5-9-32-24-36(44)13-10-35(32)28-55-40-15-12-33(25-39(40)49)42(50)45-56(51,52)41(31)16-19-46(2)3/h7,10,12-13,15,17,24-25,31,34,37-38,41H,5-6,8-9,11,14,16,18-23,26-30H2,1-4H3,(H,45,50)/b17-7-/t31-,34-,37-,38+,41+,43+/m0/s1
• InChIKey: ZTEIRYSIQGGBHQ-NHUXNCPOSA-N
• XLogP: 5.47
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.52
LogP ≤ 5	5.47
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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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 138743801) is (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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(CN2CCN3CCOC[C@@H]3C2)/C=C\C[C@H](C)[C@@H](CCN(C)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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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 ZTEIRYSIQGGBHQ-NHUXNCPOSA-N. The full InChI is InChI=1S/C43H62ClN5O6S/c1-31-8-7-17-43(53-4,30-47-20-21-48-22-23-54-29-37(48)27-47)38-14-11-34(38)26-49-18-6-5-9-32-24-36(44)13-10-35(32)28-55-40-15-12-33(25-39(40)49)42(50)45-56(51,52)41(31)16-19-46(2)3/h7,10,12-13,15,17,24-25,31,34,37-38,41H,5-6,8-9,11,14,16,18-23,26-30H2,1-4H3,(H,45,50)/b17-7-/t31-,34-,37-,38+,41+,43+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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 812.52 g/mol, XLogP of 5.47, 6 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)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-27-methyl-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 138743801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).