(7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one

C43H59ClN4O7S — CID 142443026

About (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one

(7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one (PubChem CID 142443026) has the molecular formula C43H59ClN4O7S and a molecular weight of 811.49 g/mol. Its IUPAC name is (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one.

Molecular Properties

• Compound Name: (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one
• PubChem CID: 142443026
• Molecular Formula: C43H59ClN4O7S
• Molecular Weight: 811.49 g/mol
• Exact Mass: 810.38
• IUPAC Name: (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one
• SMILES: COCC[C@@H]1[C@@H](C)C/C=C\[C@@](CN2CCN(C3COC3)CC2)(OC)[C@@H]2CC3CC32CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C43H59ClN4O7S/c1-30-7-6-14-43(53-3,29-46-16-18-47(19-17-46)36-26-54-27-36)40-23-34-24-42(34,40)28-48-15-5-4-8-31-21-35(44)11-9-33(31)25-55-38-12-10-32(22-37(38)48)41(49)45-56(50,51)39(30)13-20-52-2/h6,9-12,14,21-22,30,34,36,39-40H,4-5,7-8,13,15-20,23-29H2,1-3H3,(H,45,49)/b14-6-/t30-,34?,39+,40+,42?,43-/m0/s1
• InChIKey: UHKNLRWFKCIYEA-TZXTZMPUSA-N
• XLogP: 5.55
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

The IUPAC name of (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one (CID 142443026) is (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one.

What is the SMILES notation for (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

The canonical SMILES for (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one is COCC[C@@H]1[C@@H](C)C/C=C\[C@@](CN2CCN(C3COC3)CC2)(OC)[C@@H]2CC3CC32CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

The InChIKey is UHKNLRWFKCIYEA-TZXTZMPUSA-N. The full InChI is InChI=1S/C43H59ClN4O7S/c1-30-7-6-14-43(53-3,29-46-16-18-47(19-17-46)36-26-54-27-36)40-23-34-24-42(34,40)28-48-15-5-4-8-31-21-35(44)11-9-33(31)25-55-38-12-10-32(22-37(38)48)41(49)45-56(50,51)39(30)13-20-52-2/h6,9-12,14,21-22,30,34,36,39-40H,4-5,7-8,13,15-20,23-29H2,1-3H3,(H,45,49)/b14-6-/t30-,34?,39+,40+,42?,43-/m0/s1.

What are the key properties of (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

(7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one has a molecular weight of 811.49 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one is sourced from PubChem (CID 142443026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).