(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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

C32H38ClF3N2O5S — CID 149062232

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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 149062232) has the molecular formula C32H38ClF3N2O5S and a molecular weight of 655.18 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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: 149062232
• Molecular Formula: C32H38ClF3N2O5S
• Molecular Weight: 655.18 g/mol
• Exact Mass: 654.21
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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@@H](C)C/C=C\[C@](O)(C(F)(F)F)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C32H38ClF3N2O5S/c1-20-6-5-14-31(40,32(34,35)36)27-12-9-24(27)18-38-15-4-3-7-22-16-26(33)11-8-25(22)19-43-29-13-10-23(17-28(29)38)30(39)37-44(41,42)21(20)2/h5,8,10-11,13-14,16-17,20-21,24,27,40H,3-4,6-7,9,12,15,18-19H2,1-2H3,(H,37,39)/b14-5-/t20-,21+,24-,27+,31+/m0/s1
• InChIKey: QMBVFKYCWCLXSC-MFONFOOASA-N
• XLogP: 6.43
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.18
LogP ≤ 5	6.43
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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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 149062232) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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@@H](C)C/C=C\[C@](O)(C(F)(F)F)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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 QMBVFKYCWCLXSC-MFONFOOASA-N. The full InChI is InChI=1S/C32H38ClF3N2O5S/c1-20-6-5-14-31(40,32(34,35)36)27-12-9-24(27)18-38-15-4-3-7-22-16-26(33)11-8-25(22)19-43-29-13-10-23(17-28(29)38)30(39)37-44(41,42)21(20)2/h5,8,10-11,13-14,16-17,20-21,24,27,40H,3-4,6-7,9,12,15,18-19H2,1-2H3,(H,37,39)/b14-5-/t20-,21+,24-,27+,31+/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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 655.18 g/mol, XLogP of 6.43, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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 149062232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).