(19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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

C33H43ClN2O7S2 — CID 163698697

About (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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 163698697) has the molecular formula C33H43ClN2O7S2 and a molecular weight of 679.30 g/mol. Its IUPAC name is (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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: 163698697
• Molecular Formula: C33H43ClN2O7S2
• Molecular Weight: 679.30 g/mol
• Exact Mass: 678.22
• IUPAC Name: (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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: C[C@@H]1CC/C=C\[C@H](OCCS(C)(=O)=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H43ClN2O7S2/c1-23-7-3-4-9-31(42-17-18-44(2,38)39)29-14-11-26(29)21-36-16-6-5-8-24-19-28(34)13-10-27(24)22-43-32-15-12-25(20-30(32)36)33(37)35-45(23,40)41/h4,9-10,12-13,15,19-20,23,26,29,31H,3,5-8,11,14,16-18,21-22H2,1-2H3,(H,35,37)/b9-4-/t23-,26+,29-,31+/m1/s1
• InChIKey: JZCCSTUWOMATOW-BUXYITTCSA-N
• XLogP: 5.32
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.30
LogP ≤ 5	5.32
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 (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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 163698697) is (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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 C[C@@H]1CC/C=C\[C@H](OCCS(C)(=O)=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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 JZCCSTUWOMATOW-BUXYITTCSA-N. The full InChI is InChI=1S/C33H43ClN2O7S2/c1-23-7-3-4-9-31(42-17-18-44(2,38)39)29-14-11-26(29)21-36-16-6-5-8-24-19-28(34)13-10-27(24)22-43-32-15-12-25(20-30(32)36)33(37)35-45(23,40)41/h4,9-10,12-13,15,19-20,23,26,29,31H,3,5-8,11,14,16-18,21-22H2,1-2H3,(H,35,37)/b9-4-/t23-,26+,29-,31+/m1/s1.

What are the key properties of (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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 679.30 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,28R)-10-chloro-28-methyl-23-(2-methylsulfonylethoxy)-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 163698697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).