(7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C42H63ClN4O4S — CID 142443628

About (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142443628) has the molecular formula C42H63ClN4O4S and a molecular weight of 755.51 g/mol. Its IUPAC name is (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

• Compound Name: (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142443628
• Molecular Formula: C42H63ClN4O4S
• Molecular Weight: 755.51 g/mol
• Exact Mass: 754.43
• IUPAC Name: (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1[C@@](CCCC(CCN)N(C)C)(OCC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C42H63ClN4O4S/c1-7-11-31-24-35(43)16-17-37(31)34-27-47-26-33-14-18-38(33)42(51-8-2,22-10-13-36(20-23-44)46(5)6)21-9-12-29(3)30(4)52(49)45-41(48)32-15-19-40(50-28-34)39(47)25-32/h9,15-17,19,21,24-25,29-30,33-34,36,38H,7-8,10-14,18,20,22-23,26-28,44H2,1-6H3,(H,45,48)/b21-9+/t29?,30?,33?,34?,36?,38?,42-,52?/m1/s1
• InChIKey: AXHYEYGAIBUHSY-RCBBFNQHSA-N
• XLogP: 7.90
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.51
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The IUPAC name of (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142443628) is (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

What is the SMILES notation for (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The canonical SMILES for (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1[C@@](CCCC(CCN)N(C)C)(OCC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is AXHYEYGAIBUHSY-RCBBFNQHSA-N. The full InChI is InChI=1S/C42H63ClN4O4S/c1-7-11-31-24-35(43)16-17-37(31)34-27-47-26-33-14-18-38(33)42(51-8-2,22-10-13-36(20-23-44)46(5)6)21-9-12-29(3)30(4)52(49)45-41(48)32-15-19-40(50-28-34)39(47)25-32/h9,15-17,19,21,24-25,29-30,33-34,36,38H,7-8,10-14,18,20,22-23,26-28,44H2,1-6H3,(H,45,48)/b21-9+/t29?,30?,33?,34?,36?,38?,42-,52?/m1/s1.

What are the key properties of (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 755.51 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8E)-7-[6-amino-4-(dimethylamino)hexyl]-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 142443628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).