(19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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

C34H45ClN2O5S — CID 126548923

About (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126548923) has the molecular formula C34H45ClN2O5S and a molecular weight of 629.26 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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: 126548923
• Molecular Formula: C34H45ClN2O5S
• Molecular Weight: 629.26 g/mol
• Exact Mass: 628.27
• IUPAC Name: (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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)CC1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H45ClN2O5S/c1-22(2)17-33-23(3)7-6-9-31(38)29-14-11-26(29)20-37-16-5-4-8-24-18-28(35)13-10-27(24)21-42-32-15-12-25(19-30(32)37)34(39)36-43(33,40)41/h6,9-10,12-13,15,18-19,22-23,26,29,31,33,38H,4-5,7-8,11,14,16-17,20-21H2,1-3H3,(H,36,39)/b9-6-/t23-,26-,29+,31-,33?/m0/s1
• InChIKey: VYMRIASDGJCFDE-NBQRDKPQSA-N
• XLogP: 6.52
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.26
LogP ≤ 5	6.52
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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126548923) is (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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)CC1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 VYMRIASDGJCFDE-NBQRDKPQSA-N. The full InChI is InChI=1S/C34H45ClN2O5S/c1-22(2)17-33-23(3)7-6-9-31(38)29-14-11-26(29)20-37-16-5-4-8-24-18-28(35)13-10-27(24)21-42-32-15-12-25(19-30(32)37)34(39)36-43(33,40)41/h6,9-10,12-13,15,18-19,22-23,26,29,31,33,38H,4-5,7-8,11,14,16-17,20-21H2,1-3H3,(H,36,39)/b9-6-/t23-,26-,29+,31-,33?/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 629.26 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126548923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).