(19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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

C33H43ClN2O6S — CID 137410411

About (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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 137410411) has the molecular formula C33H43ClN2O6S and a molecular weight of 631.24 g/mol. Its IUPAC name is (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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: 137410411
• Molecular Formula: C33H43ClN2O6S
• Molecular Weight: 631.24 g/mol
• Exact Mass: 630.25
• IUPAC Name: (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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: COCCO[C@H]1/C=C\C[C@@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C33H43ClN2O6S/c1-23-6-5-8-31(41-17-16-40-2)29-13-10-26(29)20-36-15-4-3-7-24-18-28(34)12-9-27(24)21-42-32-14-11-25(19-30(32)36)33(37)35-43(38,39)22-23/h5,8-9,11-12,14,18-19,23,26,29,31H,3-4,6-7,10,13,15-17,20-22H2,1-2H3,(H,35,37)/b8-5-/t23-,26+,29-,31+/m1/s1
• InChIKey: GIKMMRBBLAHUAW-ISEPYXNYSA-N
• XLogP: 5.78
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.24
LogP ≤ 5	5.78
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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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 137410411) is (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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 COCCO[C@H]1/C=C\C[C@@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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 GIKMMRBBLAHUAW-ISEPYXNYSA-N. The full InChI is InChI=1S/C33H43ClN2O6S/c1-23-6-5-8-31(41-17-16-40-2)29-13-10-26(29)20-36-15-4-3-7-24-18-28(34)12-9-27(24)21-42-32-14-11-25(19-30(32)36)33(37)35-43(38,39)22-23/h5,8-9,11-12,14,18-19,23,26,29,31H,3-4,6-7,10,13,15-17,20-22H2,1-2H3,(H,35,37)/b8-5-/t23-,26+,29-,31+/m1/s1.

What are the key properties of (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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,27R)-10-chloro-23-(2-methoxyethoxy)-27-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 631.24 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27R)-10-chloro-23-(2-methoxyethoxy)-27-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 137410411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).