(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane

C44H68ClN5O4S2 — CID 142444075

About (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane (PubChem CID 142444075) has the molecular formula C44H68ClN5O4S2 and a molecular weight of 830.65 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane
• PubChem CID: 142444075
• Molecular Formula: C44H68ClN5O4S2
• Molecular Weight: 830.65 g/mol
• Exact Mass: 829.44
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCCN(SC)CCNCC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C42H62ClN5O4S2.C2H6/c1-6-9-32-24-36(43)13-14-37(32)35-27-47-26-34-11-15-38(34)42(51-4,29-46-20-8-21-48(53-5)23-19-44-18-22-46)17-7-10-30(2)31(3)54(50)45-41(49)33-12-16-40(52-28-35)39(47)25-33;1-2/h7,12-14,16-17,24-25,30-31,34-35,38,44H,6,8-11,15,18-23,26-29H2,1-5H3,(H,45,49);1-2H3/b17-7+
• InChIKey: OALKILJZWWNGGD-VYYXIRCESA-N
• XLogP: 7.97
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.65
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane (CID 142444075) is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane.

What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane?

The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane is CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCCN(SC)CCNCC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane?

The InChIKey is OALKILJZWWNGGD-VYYXIRCESA-N. The full InChI is InChI=1S/C42H62ClN5O4S2.C2H6/c1-6-9-32-24-36(43)13-14-37(32)35-27-47-26-34-11-15-38(34)42(51-4,29-46-20-8-21-48(53-5)23-19-44-18-22-46)17-7-10-30(2)31(3)54(50)45-41(49)33-12-16-40(52-28-35)39(47)25-33;1-2/h7,12-14,16-17,24-25,30-31,34-35,38,44H,6,8-11,15,18-23,26-29H2,1-5H3,(H,45,49);1-2H3/b17-7+;.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane?

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane has a molecular weight of 830.65 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[(7-methylsulfanyl-1,4,7-triazecan-1-yl)methyl]-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;ethane is sourced from PubChem (CID 142444075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).