(19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one

C41H58ClN5O5S — CID 142537693

About (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one

(19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one (PubChem CID 142537693) has the molecular formula C41H58ClN5O5S and a molecular weight of 768.47 g/mol. Its IUPAC name is (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one.

Molecular Properties

• Compound Name: (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one
• PubChem CID: 142537693
• Molecular Formula: C41H58ClN5O5S
• Molecular Weight: 768.47 g/mol
• Exact Mass: 767.38
• IUPAC Name: (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one
• SMILES: CC(=O)N1CCN2CCN(C[C@H]3CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(CCCCc4cc(Cl)ccc4CO5)C[C@@H]4CC[C@@H]34)C[C@H]2C1
• InChI: InChI=1S/C41H58ClN5O5S/c1-28-7-6-9-33(23-44-17-18-45-19-20-46(30(3)48)26-37(45)25-44)38-14-11-34(38)24-47-16-5-4-8-31-21-36(42)13-10-35(31)27-52-40-15-12-32(22-39(40)47)41(49)43-53(50,51)29(28)2/h10,12-13,15,21-22,28-29,33-34,37-38H,4-9,11,14,16-20,23-27H2,1-3H3,(H,43,49)/t28-,29+,33+,34-,37-,38-/m0/s1
• InChIKey: HHIUXMDFRCXAMY-VDQQHIOZSA-N
• XLogP: 5.82
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one?

The IUPAC name of (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one (CID 142537693) is (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one.

What is the SMILES notation for (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one?

The canonical SMILES for (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one is CC(=O)N1CCN2CCN(C[C@H]3CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(CCCCc4cc(Cl)ccc4CO5)C[C@@H]4CC[C@@H]34)C[C@H]2C1.

What is the InChIKey of (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one?

The InChIKey is HHIUXMDFRCXAMY-VDQQHIOZSA-N. The full InChI is InChI=1S/C41H58ClN5O5S/c1-28-7-6-9-33(23-44-17-18-45-19-20-46(30(3)48)26-37(45)25-44)38-14-11-34(38)24-47-16-5-4-8-31-21-36(42)13-10-35(31)27-52-40-15-12-32(22-39(40)47)41(49)43-53(50,51)29(28)2/h10,12-13,15,21-22,28-29,33-34,37-38H,4-9,11,14,16-20,23-27H2,1-3H3,(H,43,49)/t28-,29+,33+,34-,37-,38-/m0/s1.

What are the key properties of (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one?

(19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one has a molecular weight of 768.47 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-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-hexaen-31-one is sourced from PubChem (CID 142537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).