(23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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

C39H47ClN2O6S — CID 166674468

About (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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

(23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 166674468) has the molecular formula C39H47ClN2O6S and a molecular weight of 707.33 g/mol. Its IUPAC name is (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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: (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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: 166674468
• Molecular Formula: C39H47ClN2O6S
• Molecular Weight: 707.33 g/mol
• Exact Mass: 706.28
• IUPAC Name: (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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: COCCO[C@H]1/C=C\C[C@H](C)[C@H](c2ccccc2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2CCC21
• InChI: InChI=1S/C39H47ClN2O6S/c1-27-9-8-13-36(47-22-21-46-2)34-18-15-31(34)25-42-20-7-6-12-29-23-33(40)17-14-32(29)26-48-37-19-16-30(24-35(37)42)39(43)41-49(44,45)38(27)28-10-4-3-5-11-28/h3-5,8,10-11,13-14,16-17,19,23-24,27,31,34,36,38H,6-7,9,12,15,18,20-22,25-26H2,1-2H3,(H,41,43)/b13-8-/t27-,31?,34?,36-,38+/m0/s1
• InChIKey: GBAXLYODVQIEIW-AGTMCPSESA-N
• XLogP: 7.52
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.33
LogP ≤ 5	7.52
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 (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 166674468) is (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 COCCO[C@H]1/C=C\C[C@H](C)[C@H](c2ccccc2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)CC2CCC21.

What is the InChIKey of (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 GBAXLYODVQIEIW-AGTMCPSESA-N. The full InChI is InChI=1S/C39H47ClN2O6S/c1-27-9-8-13-36(47-22-21-46-2)34-18-15-31(34)25-42-20-7-6-12-29-23-33(40)17-14-32(29)26-48-37-19-16-30(24-35(37)42)39(43)41-49(44,45)38(27)28-10-4-3-5-11-28/h3-5,8,10-11,13-14,16-17,19,23-24,27,31,34,36,38H,6-7,9,12,15,18,20-22,25-26H2,1-2H3,(H,41,43)/b13-8-/t27-,31?,34?,36-,38+/m0/s1.

What are the key properties of (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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?

(23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 707.33 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (23S,24E,27S,28R)-10-chloro-23-(2-methoxyethoxy)-27-methyl-29,29-dioxo-28-phenyl-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 166674468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).