(5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one

C38H50ClN5O5S — CID 167299236

About (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one

(5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one (PubChem CID 167299236) has the molecular formula C38H50ClN5O5S and a molecular weight of 724.37 g/mol. Its IUPAC name is (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one.

Molecular Properties

• Compound Name: (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one
• PubChem CID: 167299236
• Molecular Formula: C38H50ClN5O5S
• Molecular Weight: 724.37 g/mol
• Exact Mass: 723.32
• IUPAC Name: (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one
• SMILES: C[C@H]1C/C=C\[C@@]2(CC(N3CCN(C)CC3)=NO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C
• InChI: InChI=1S/C38H50ClN5O5S/c1-26-7-6-15-38(23-36(40-49-38)43-19-17-42(3)18-20-43)33-13-10-29(33)24-44-16-5-4-8-28-21-31(39)11-9-30(28)25-48-35-14-12-32(22-34(35)44)50(46,47)41-37(45)27(26)2/h6,9,11-12,14-15,21-22,26-27,29,33H,4-5,7-8,10,13,16-20,23-25H2,1-3H3,(H,41,45)/b15-6-/t26-,27+,29-,33+,38+/m0/s1
• InChIKey: BYDFWBQGEBOTFU-VWRFZSCDSA-N
• XLogP: 5.84
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.37
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one?

The IUPAC name of (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one (CID 167299236) is (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one.

What is the SMILES notation for (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one?

The canonical SMILES for (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one is C[C@H]1C/C=C\[C@@]2(CC(N3CCN(C)CC3)=NO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C.

What is the InChIKey of (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one?

The InChIKey is BYDFWBQGEBOTFU-VWRFZSCDSA-N. The full InChI is InChI=1S/C38H50ClN5O5S/c1-26-7-6-15-38(23-36(40-49-38)43-19-17-42(3)18-20-43)33-13-10-29(33)24-44-16-5-4-8-28-21-31(39)11-9-30(28)25-48-35-14-12-32(22-34(35)44)50(46,47)41-37(45)27(26)2/h6,9,11-12,14-15,21-22,26-27,29,33H,4-5,7-8,10,13,16-20,23-25H2,1-3H3,(H,41,45)/b15-6-/t26-,27+,29-,33+,38+/m0/s1.

What are the key properties of (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one?

(5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one has a molecular weight of 724.37 g/mol, XLogP of 5.84, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,19'R,22'R,24'E,27'S,28'R)-10'-chloro-27',28'-dimethyl-3-(4-methylpiperazin-1-yl)-31',31'-dioxospiro[4H-1,2-oxazole-5,23'-5-oxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene]-29'-one is sourced from PubChem (CID 167299236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).