(19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one

C30H37ClN2O5S — CID 166674752

About (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one

(19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one (PubChem CID 166674752) has the molecular formula C30H37ClN2O5S and a molecular weight of 573.16 g/mol. Its IUPAC name is (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one
• PubChem CID: 166674752
• Molecular Formula: C30H37ClN2O5S
• Molecular Weight: 573.16 g/mol
• Exact Mass: 572.21
• IUPAC Name: (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one
• SMILES: CC[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C30H37ClN2O5S/c1-2-25-7-5-8-28(34)26-13-10-22(26)18-33-15-4-3-6-20-16-24(31)12-9-23(20)19-38-29-14-11-21(17-27(29)33)30(35)32-39(25,36)37/h5,8-9,11-12,14,16-17,22,25-26,28,34H,2-4,6-7,10,13,15,18-19H2,1H3,(H,32,35)/b8-5-/t22-,25+,26+,28-/m0/s1
• InChIKey: SKGFOHULDWCSPE-ZSRSCCOGSA-N
• XLogP: 5.25
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	5.25
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,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one?

The IUPAC name of (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one (CID 166674752) is (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one.

What is the SMILES notation for (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one?

The canonical SMILES for (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one is CC[C@@H]1C/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,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one?

The InChIKey is SKGFOHULDWCSPE-ZSRSCCOGSA-N. The full InChI is InChI=1S/C30H37ClN2O5S/c1-2-25-7-5-8-28(34)26-13-10-22(26)18-33-15-4-3-6-20-16-24(31)12-9-23(20)19-38-29-14-11-21(17-27(29)33)30(35)32-39(25,36)37/h5,8-9,11-12,14,16-17,22,25-26,28,34H,2-4,6-7,10,13,15,18-19H2,1H3,(H,32,35)/b8-5-/t22-,25+,26+,28-/m0/s1.

What are the key properties of (19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one?

(19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one has a molecular weight of 573.16 g/mol, XLogP of 5.25, 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,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one is sourced from PubChem (CID 166674752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).