(19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde

C32H40ClN3O6S — CID 142443709

About (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde

(19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde (PubChem CID 142443709) has the molecular formula C32H40ClN3O6S and a molecular weight of 630.21 g/mol. Its IUPAC name is (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde.

Molecular Properties

• Compound Name: (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde
• PubChem CID: 142443709
• Molecular Formula: C32H40ClN3O6S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.23
• IUPAC Name: (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde
• SMILES: CO[C@@]1(C=O)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(n2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CCC21
• InChI: InChI=1S/C32H40ClN3O6S/c1-21-7-6-15-32(20-37,41-3)27-12-10-24(27)18-36-16-5-4-8-23-17-26(33)11-9-25(23)19-42-29-14-13-28(34-30(29)36)31(38)35-43(39,40)22(21)2/h6,9,11,13-15,17,20-22,24,27H,4-5,7-8,10,12,16,18-19H2,1-3H3,(H,35,38)/b15-6-/t21-,22+,24-,27?,32+/m0/s1
• InChIKey: MVVJLGAKMKPLCH-PQYITJOKSA-N
• XLogP: 5.11
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde?

The IUPAC name of (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde (CID 142443709) is (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde.

What is the SMILES notation for (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde?

The canonical SMILES for (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde is CO[C@@]1(C=O)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(n2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CCC21.

What is the InChIKey of (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde?

The InChIKey is MVVJLGAKMKPLCH-PQYITJOKSA-N. The full InChI is InChI=1S/C32H40ClN3O6S/c1-21-7-6-15-32(20-37,41-3)27-12-10-24(27)18-36-16-5-4-8-23-17-26(33)11-9-25(23)19-42-29-14-13-28(34-30(29)36)31(38)35-43(39,40)22(21)2/h6,9,11,13-15,17,20-22,24,27H,4-5,7-8,10,12,16,18-19H2,1-3H3,(H,35,38)/b15-6-/t21-,22+,24-,27?,32+/m0/s1.

What are the key properties of (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde?

(19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde has a molecular weight of 630.21 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde is sourced from PubChem (CID 142443709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).