(19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde

C39H45ClN2O6S — CID 147135403

About (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde

(19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde (PubChem CID 147135403) has the molecular formula C39H45ClN2O6S and a molecular weight of 705.32 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde
• PubChem CID: 147135403
• Molecular Formula: C39H45ClN2O6S
• Molecular Weight: 705.32 g/mol
• Exact Mass: 704.27
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde
• SMILES: CO[C@@]1(C=O)/C=C\C[C@H](C)[C@@H](Cc2ccccc2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C39H45ClN2O6S/c1-27-9-8-19-39(26-43,47-2)34-17-14-31(34)24-42-20-7-6-12-29-22-33(40)16-13-32(29)25-48-36-18-15-30(23-35(36)42)38(44)41-49(45,46)37(27)21-28-10-4-3-5-11-28/h3-5,8,10-11,13,15-16,18-19,22-23,26-27,31,34,37H,6-7,9,12,14,17,20-21,24-25H2,1-2H3,(H,41,44)/b19-8-/t27-,31-,34+,37+,39+/m0/s1
• InChIKey: BRBJBDUFDNTWTI-GXPIAMBYSA-N
• XLogP: 6.94
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.32
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde?

The IUPAC name of (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde (CID 147135403) is (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde.

What is the SMILES notation for (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde?

The canonical SMILES for (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde is CO[C@@]1(C=O)/C=C\C[C@H](C)[C@@H](Cc2ccccc2)S(=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,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde?

The InChIKey is BRBJBDUFDNTWTI-GXPIAMBYSA-N. The full InChI is InChI=1S/C39H45ClN2O6S/c1-27-9-8-19-39(26-43,47-2)34-17-14-31(34)24-42-20-7-6-12-29-22-33(40)16-13-32(29)25-48-36-18-15-30(23-35(36)42)38(44)41-49(45,46)37(27)21-28-10-4-3-5-11-28/h3-5,8,10-11,13,15-16,18-19,22-23,26-27,31,34,37H,6-7,9,12,14,17,20-21,24-25H2,1-2H3,(H,41,44)/b19-8-/t27-,31-,34+,37+,39+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde?

(19R,22R,23S,24E,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde has a molecular weight of 705.32 g/mol, XLogP of 6.94, 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,27S,28R)-28-benzyl-10-chloro-23-methoxy-27-methyl-29,29,31-trioxo-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-heptaene-23-carbaldehyde is sourced from PubChem (CID 147135403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).