(19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one

C32H40ClN3O6S — CID 166674131

About (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 166674131) has the molecular formula C32H40ClN3O6S and a molecular weight of 630.21 g/mol. Its IUPAC name is (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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: 166674131
• Molecular Formula: C32H40ClN3O6S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.23
• IUPAC Name: (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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)N(CC2COC2)CC/C=C\C(O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
• InChI: InChI=1S/C32H40ClN3O6S/c33-27-10-7-26-21-42-31-12-9-24-16-29(31)35(13-3-1-5-23(26)15-27)18-25-8-11-28(25)30(37)6-2-4-14-36(17-22-19-41-20-22)43(39,40)34-32(24)38/h2,6-7,9-10,12,15-16,22,25,28,30,37H,1,3-5,8,11,13-14,17-21H2,(H,34,38)/b6-2-/t25-,28+,30?/m0/s1
• InChIKey: KPTBPLCUNOYEPY-ZNGOHTHWSA-N
• XLogP: 4.33
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one (CID 166674131) is (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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)N(CC2COC2)CC/C=C\C(O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.

What is the InChIKey of (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 KPTBPLCUNOYEPY-ZNGOHTHWSA-N. The full InChI is InChI=1S/C32H40ClN3O6S/c33-27-10-7-26-21-42-31-12-9-24-16-29(31)35(13-3-1-5-23(26)15-27)18-25-8-11-28(25)30(37)6-2-4-14-36(17-22-19-41-20-22)43(39,40)34-32(24)38/h2,6-7,9-10,12,15-16,22,25,28,30,37H,1,3-5,8,11,13-14,17-21H2,(H,34,38)/b6-2-/t25-,28+,30?/m0/s1.

What are the key properties of (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 630.21 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[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 166674131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).