(19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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

C41H57ClN4O6S — CID 138743928

About (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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 138743928) has the molecular formula C41H57ClN4O6S and a molecular weight of 769.45 g/mol. Its IUPAC name is (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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: 138743928
• Molecular Formula: C41H57ClN4O6S
• Molecular Weight: 769.45 g/mol
• Exact Mass: 768.37
• IUPAC Name: (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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: CCO[C@]1(CN2CCN(C3COC3)CC2)/C=C\[C@H](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/C41H57ClN4O6S/c1-4-52-41(28-44-17-19-45(20-18-44)36-25-50-26-36)15-14-29(2)30(3)27-53(48,49)43-40(47)32-10-13-39-38(22-32)46(23-33-9-12-37(33)41)16-6-5-7-31-21-35(42)11-8-34(31)24-51-39/h8,10-11,13-15,21-22,29-30,33,36-37H,4-7,9,12,16-20,23-28H2,1-3H3,(H,43,47)/b15-14-/t29-,30+,33-,37+,41-/m0/s1
• InChIKey: LSEAMPQPSJEVKF-VGBYGALGSA-N
• XLogP: 5.78
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.45
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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 138743928) is (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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 CCO[C@]1(CN2CCN(C3COC3)CC2)/C=C\[C@H](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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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 LSEAMPQPSJEVKF-VGBYGALGSA-N. The full InChI is InChI=1S/C41H57ClN4O6S/c1-4-52-41(28-44-17-19-45(20-18-44)36-25-50-26-36)15-14-29(2)30(3)27-53(48,49)43-40(47)32-10-13-39-38(22-32)46(23-33-9-12-37(33)41)16-6-5-7-31-21-35(42)11-8-34(31)24-51-39/h8,10-11,13-15,21-22,29-30,33,36-37H,4-7,9,12,16-20,23-28H2,1-3H3,(H,43,47)/b15-14-/t29-,30+,33-,37+,41-/m0/s1.

What are the key properties of (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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 769.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-yl]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 138743928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).