(19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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

C45H64ClN5O7S — CID 138743800

About (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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 138743800) has the molecular formula C45H64ClN5O7S and a molecular weight of 854.55 g/mol. Its IUPAC name is (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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: 138743800
• Molecular Formula: C45H64ClN5O7S
• Molecular Weight: 854.55 g/mol
• Exact Mass: 853.42
• IUPAC Name: (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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](CCN2CCOCC2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C45H64ClN5O7S/c1-33-6-5-15-45(55-2,32-49-18-19-50-22-25-57-31-39(50)29-49)40-12-9-36(40)28-51-16-4-3-7-34-26-38(46)11-8-37(34)30-58-42-13-10-35(27-41(42)51)44(52)47-59(53,54)43(33)14-17-48-20-23-56-24-21-48/h5,8,10-11,13,15,26-27,33,36,39-40,43H,3-4,6-7,9,12,14,16-25,28-32H2,1-2H3,(H,47,52)/b15-5-/t33-,36-,39-,40+,43+,45-/m0/s1
• InChIKey: SXJNRCAFROAEMX-KSIZXHQHSA-N
• XLogP: 5.24
• TPSA: 113.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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 138743800) is (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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](CCN2CCOCC2)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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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 SXJNRCAFROAEMX-KSIZXHQHSA-N. The full InChI is InChI=1S/C45H64ClN5O7S/c1-33-6-5-15-45(55-2,32-49-18-19-50-22-25-57-31-39(50)29-49)40-12-9-36(40)28-51-16-4-3-7-34-26-38(46)11-8-37(34)30-58-42-13-10-35(27-41(42)51)44(52)47-59(53,54)43(33)14-17-48-20-23-56-24-21-48/h5,8,10-11,13,15,26-27,33,36,39-40,43H,3-4,6-7,9,12,14,16-25,28-32H2,1-2H3,(H,47,52)/b15-5-/t33-,36-,39-,40+,43+,45-/m0/s1.

What are the key properties of (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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 854.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,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-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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 138743800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).