(19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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

C35H47ClN2O6S — CID 166675046

About (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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 166675046) has the molecular formula C35H47ClN2O6S and a molecular weight of 659.29 g/mol. Its IUPAC name is (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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: 166675046
• Molecular Formula: C35H47ClN2O6S
• Molecular Weight: 659.29 g/mol
• Exact Mass: 658.28
• IUPAC Name: (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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]1C[C@@H](C)/C=C\[C@H](OCCOC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H47ClN2O6S/c1-4-30-19-24(2)8-14-33(43-18-17-42-3)31-13-10-27(31)22-38-16-6-5-7-25-20-29(36)12-9-28(25)23-44-34-15-11-26(21-32(34)38)35(39)37-45(30,40)41/h8-9,11-12,14-15,20-21,24,27,30-31,33H,4-7,10,13,16-19,22-23H2,1-3H3,(H,37,39)/b14-8-/t24-,27-,30+,31+,33-/m0/s1
• InChIKey: BRLDZLRUUVNAQY-OQOZHNLYSA-N
• XLogP: 6.55
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.29
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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 166675046) is (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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]1C[C@@H](C)/C=C\[C@H](OCCOC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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 BRLDZLRUUVNAQY-OQOZHNLYSA-N. The full InChI is InChI=1S/C35H47ClN2O6S/c1-4-30-19-24(2)8-14-33(43-18-17-42-3)31-13-10-27(31)22-38-16-6-5-7-25-20-29(36)12-9-28(25)23-44-34-15-11-26(21-32(34)38)35(39)37-45(30,40)41/h8-9,11-12,14-15,20-21,24,27,30-31,33H,4-7,10,13,16-19,22-23H2,1-3H3,(H,37,39)/b14-8-/t24-,27-,30+,31+,33-/m0/s1.

What are the key properties of (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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 659.29 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-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 166675046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).