(23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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

C33H38ClN3O5S2 — CID 161179522

About (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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

(23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 161179522) has the molecular formula C33H38ClN3O5S2 and a molecular weight of 656.27 g/mol. Its IUPAC name is (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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: (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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: 161179522
• Molecular Formula: C33H38ClN3O5S2
• Molecular Weight: 656.27 g/mol
• Exact Mass: 655.19
• IUPAC Name: (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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: O=C1NS(=O)(=O)CCC/C=C\[C@@H](OCc2nccs2)C2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
• InChI: InChI=1S/C33H38ClN3O5S2/c34-27-11-8-26-21-41-31-13-10-24-19-29(31)37(15-4-3-6-23(26)18-27)20-25-9-12-28(25)30(42-22-32-35-14-16-43-32)7-2-1-5-17-44(39,40)36-33(24)38/h2,7-8,10-11,13-14,16,18-19,25,28,30H,1,3-6,9,12,15,17,20-22H2,(H,36,38)/b7-2-/t25?,28?,30-/m1/s1
• InChIKey: BTRYVCGTIHEVCS-BBNLWGRMSA-N
• XLogP: 6.54
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.27
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 161179522) is (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 O=C1NS(=O)(=O)CCC/C=C\[C@@H](OCc2nccs2)C2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.

What is the InChIKey of (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 BTRYVCGTIHEVCS-BBNLWGRMSA-N. The full InChI is InChI=1S/C33H38ClN3O5S2/c34-27-11-8-26-21-41-31-13-10-24-19-29(31)37(15-4-3-6-23(26)18-27)20-25-9-12-28(25)30(42-22-32-35-14-16-43-32)7-2-1-5-17-44(39,40)36-33(24)38/h2,7-8,10-11,13-14,16,18-19,25,28,30H,1,3-6,9,12,15,17,20-22H2,(H,36,38)/b7-2-/t25?,28?,30-/m1/s1.

What are the key properties of (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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?

(23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 656.27 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (23R,24E)-10-chloro-29,29-dioxo-23-(1,3-thiazol-2-ylmethoxy)-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 161179522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).