(5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one

C34H44ClN3O6S — CID 148738374

About (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one

(5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one (PubChem CID 148738374) has the molecular formula C34H44ClN3O6S and a molecular weight of 658.26 g/mol. Its IUPAC name is (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one.

Molecular Properties

• Compound Name: (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one
• PubChem CID: 148738374
• Molecular Formula: C34H44ClN3O6S
• Molecular Weight: 658.26 g/mol
• Exact Mass: 657.26
• IUPAC Name: (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one
• SMILES: COC1=NO[C@]2(CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)C1
• InChI: InChI=1S/C34H44ClN3O6S/c1-22-7-6-15-34(19-32(42-3)36-44-34)29-13-10-26(29)20-38-16-5-4-8-24-17-28(35)12-9-27(24)21-43-31-14-11-25(18-30(31)38)33(39)37-45(40,41)23(22)2/h9,11-12,14,17-18,22-23,26,29H,4-8,10,13,15-16,19-21H2,1-3H3,(H,37,39)/t22-,23+,26-,29+,34+/m0/s1
• InChIKey: OCIXHAGAWSFWGP-QACSVXQZSA-N
• XLogP: 6.47
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.26
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one?

The IUPAC name of (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one (CID 148738374) is (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one.

What is the SMILES notation for (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one?

The canonical SMILES for (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one is COC1=NO[C@]2(CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)C1.

What is the InChIKey of (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one?

The InChIKey is OCIXHAGAWSFWGP-QACSVXQZSA-N. The full InChI is InChI=1S/C34H44ClN3O6S/c1-22-7-6-15-34(19-32(42-3)36-44-34)29-13-10-26(29)20-38-16-5-4-8-24-17-28(35)12-9-27(24)21-43-31-14-11-25(18-30(31)38)33(39)37-45(40,41)23(22)2/h9,11-12,14,17-18,22-23,26,29H,4-8,10,13,15-16,19-21H2,1-3H3,(H,37,39)/t22-,23+,26-,29+,34+/m0/s1.

What are the key properties of (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one?

(5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one has a molecular weight of 658.26 g/mol, XLogP of 6.47, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,19'R,22'R,27'S,28'R)-10'-chloro-3-methoxy-27',28'-dimethyl-29',29'-dioxospiro[4H-1,2-oxazole-5,23'-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-hexaene]-31'-one is sourced from PubChem (CID 148738374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).