(19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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

C32H41ClN2O5S — CID 166673783

About (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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-ethyl-23-hydroxy-22-methyl-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 166673783) has the molecular formula C32H41ClN2O5S and a molecular weight of 601.21 g/mol. Its IUPAC name is (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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-ethyl-23-hydroxy-22-methyl-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: 166673783
• Molecular Formula: C32H41ClN2O5S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 600.24
• IUPAC Name: (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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: CC[C@@H]1CC/C=C\[C@H](O)[C@]2(C)CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C32H41ClN2O5S/c1-3-27-9-4-5-10-30(36)32(2)16-15-25(32)20-35-17-7-6-8-22-18-26(33)13-11-24(22)21-40-29-14-12-23(19-28(29)35)31(37)34-41(27,38)39/h5,10-14,18-19,25,27,30,36H,3-4,6-9,15-17,20-21H2,1-2H3,(H,34,37)/b10-5-/t25-,27+,30-,32+/m0/s1
• InChIKey: NNWSMYHYMNPCMS-GOCNPRSUSA-N
• XLogP: 6.03
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-23-hydroxy-22-methyl-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-ethyl-23-hydroxy-22-methyl-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 166673783) is (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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-ethyl-23-hydroxy-22-methyl-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-ethyl-23-hydroxy-22-methyl-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 CC[C@@H]1CC/C=C\[C@H](O)[C@]2(C)CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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 NNWSMYHYMNPCMS-GOCNPRSUSA-N. The full InChI is InChI=1S/C32H41ClN2O5S/c1-3-27-9-4-5-10-30(36)32(2)16-15-25(32)20-35-17-7-6-8-22-18-26(33)13-11-24(22)21-40-29-14-12-23(19-28(29)35)31(37)34-41(27,38)39/h5,10-14,18-19,25,27,30,36H,3-4,6-9,15-17,20-21H2,1-2H3,(H,34,37)/b10-5-/t25-,27+,30-,32+/m0/s1.

What are the key properties of (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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-ethyl-23-hydroxy-22-methyl-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 601.21 g/mol, XLogP of 6.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-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 166673783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).