(19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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

C31H39ClN2O5S — CID 166675187

About (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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 166675187) has the molecular formula C31H39ClN2O5S and a molecular weight of 587.18 g/mol. Its IUPAC name is (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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: 166675187
• Molecular Formula: C31H39ClN2O5S
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.23
• IUPAC Name: (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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]1/C=C\[C@@H](O)[C@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)C[C@@H]1C
• InChI: InChI=1S/C31H39ClN2O5S/c1-20-6-12-29(35)27-11-8-24(27)17-34-14-4-3-5-22-15-26(32)10-7-25(22)18-39-30-13-9-23(16-28(30)34)31(36)33-40(37,38)19-21(20)2/h6-7,9-10,12-13,15-16,20-21,24,27,29,35H,3-5,8,11,14,17-19H2,1-2H3,(H,33,36)/b12-6-/t20-,21+,24+,27+,29-/m1/s1
• InChIKey: XWLBEJWGISIMST-BRKXZTONSA-N
• XLogP: 5.35
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	5.35
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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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 166675187) is (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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]1/C=C\[C@@H](O)[C@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)C[C@@H]1C.

What is the InChIKey of (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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 XWLBEJWGISIMST-BRKXZTONSA-N. The full InChI is InChI=1S/C31H39ClN2O5S/c1-20-6-12-29(35)27-11-8-24(27)17-34-14-4-3-5-22-15-26(32)10-7-25(22)18-39-30-13-9-23(16-28(30)34)31(36)33-40(37,38)19-21(20)2/h6-7,9-10,12-13,15-16,20-21,24,27,29,35H,3-5,8,11,14,17-19H2,1-2H3,(H,33,36)/b12-6-/t20-,21+,24+,27+,29-/m1/s1.

What are the key properties of (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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 587.18 g/mol, XLogP of 5.35, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-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 166675187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).