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

C42H58ClN5O6S — CID 146790452

About (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 146790452) has the molecular formula C42H58ClN5O6S and a molecular weight of 796.48 g/mol. Its IUPAC name is (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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: 146790452
• Molecular Formula: C42H58ClN5O6S
• Molecular Weight: 796.48 g/mol
• Exact Mass: 795.38
• IUPAC Name: (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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: C=CC(=O)N1CCN2CCN(CC3(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(CCCCc4cc(Cl)ccc4CO5)C[C@@H]4CC[C@H]43)C[C@H]2C1
• InChI: InChI=1S/C42H58ClN5O6S/c1-4-40(49)48-21-20-46-19-18-45(25-36(46)26-48)28-42(51)16-7-8-29(2)30(3)55(52,53)44-41(50)32-12-15-39-38(23-32)47(24-33-11-14-37(33)42)17-6-5-9-31-22-35(43)13-10-34(31)27-54-39/h4,10,12-13,15,22-23,29-30,33,36-37,51H,1,5-9,11,14,16-21,24-28H2,2-3H3,(H,44,50)/t29-,30+,33-,36-,37+,42?/m0/s1
• InChIKey: RVSLNLRXGPHGRE-HMNJAZRISA-N
• XLogP: 5.10
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 146790452) is (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 C=CC(=O)N1CCN2CCN(CC3(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(CCCCc4cc(Cl)ccc4CO5)C[C@@H]4CC[C@H]43)C[C@H]2C1.

What is the InChIKey of (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 RVSLNLRXGPHGRE-HMNJAZRISA-N. The full InChI is InChI=1S/C42H58ClN5O6S/c1-4-40(49)48-21-20-46-19-18-45(25-36(46)26-48)28-42(51)16-7-8-29(2)30(3)55(52,53)44-41(50)32-12-15-39-38(23-32)47(24-33-11-14-37(33)42)17-6-5-9-31-22-35(43)13-10-34(31)27-54-39/h4,10,12-13,15,22-23,29-30,33,36-37,51H,1,5-9,11,14,16-21,24-28H2,2-3H3,(H,44,50)/t29-,30+,33-,36-,37+,42?/m0/s1.

What are the key properties of (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 796.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 146790452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).