(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine

C43H61ClN4O7S — CID 158657151

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine (PubChem CID 158657151) has the molecular formula C43H61ClN4O7S and a molecular weight of 813.50 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine
• PubChem CID: 158657151
• Molecular Formula: C43H61ClN4O7S
• Molecular Weight: 813.50 g/mol
• Exact Mass: 812.39
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine
• SMILES: CC(C)N1CCNCC1.COCC[C@@H]1[C@@H](C)C/C=C/[C@@](C=O)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN2O7S.C7H16N2/c1-24-6-4-16-36(22-40,45-3)30-11-8-27(30)20-39-21-35(15-5-7-25-18-28(37)10-12-29(25)35)23-46-32-13-9-26(19-31(32)39)34(41)38-47(42,43)33(24)14-17-44-2;1-7(2)9-5-3-8-4-6-9/h4,9-10,12-13,16,18-19,22,24,27,30,33H,5-8,11,14-15,17,20-21,23H2,1-3H3,(H,38,41);7-8H,3-6H2,1-2H3/b16-4+;/t24-,27-,30+,33+,35-,36-;/m0./s1
• InChIKey: ICHATTUYYRLFDZ-MUJWUGSBSA-N
• XLogP: 5.78
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine (CID 158657151) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine is CC(C)N1CCNCC1.COCC[C@@H]1[C@@H](C)C/C=C/[C@@](C=O)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine?

The InChIKey is ICHATTUYYRLFDZ-MUJWUGSBSA-N. The full InChI is InChI=1S/C36H45ClN2O7S.C7H16N2/c1-24-6-4-16-36(22-40,45-3)30-11-8-27(30)20-39-21-35(15-5-7-25-18-28(37)10-12-29(25)35)23-46-32-13-9-26(19-31(32)39)34(41)38-47(42,43)33(24)14-17-44-2;1-7(2)9-5-3-8-4-6-9/h4,9-10,12-13,16,18-19,22,24,27,30,33H,5-8,11,14-15,17,20-21,23H2,1-3H3,(H,38,41);7-8H,3-6H2,1-2H3/b16-4+;/t24-,27-,30+,33+,35-,36-;/m0./s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine?

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine has a molecular weight of 813.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine is sourced from PubChem (CID 158657151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).