22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane

C37H57ClN2O4S — CID 142537644

About 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane

22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane (PubChem CID 142537644) has the molecular formula C37H57ClN2O4S and a molecular weight of 661.39 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane.

Molecular Properties

• Compound Name: 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
• PubChem CID: 142537644
• Molecular Formula: C37H57ClN2O4S
• Molecular Weight: 661.39 g/mol
• Exact Mass: 660.37
• IUPAC Name: 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCCC(C)C([C@@H](C)O)CCCC(C)C(C)S(=O)NC3=O)C1
• InChI: InChI=1S/C35H51ClN2O4S.C2H6/c1-6-10-27-19-30(36)15-16-32(27)29-21-38-18-8-7-11-24(3)31(25(4)39)13-9-12-23(2)26(5)43(41)37-35(40)28-14-17-34(42-22-29)33(38)20-28;1-2/h14-17,19-20,23-26,29,31,39H,6-13,18,21-22H2,1-5H3,(H,37,40);1-2H3/t23?,24?,25-,26?,29?,31?,43?;/m1./s1
• InChIKey: MJTOSYLOHNYFAX-CMZMSDKRSA-N
• XLogP: 8.71
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.39
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

The IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane (CID 142537644) is 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane.

What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

The canonical SMILES for 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane is CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCCC(C)C([C@@H](C)O)CCCC(C)C(C)S(=O)NC3=O)C1.

What is the InChIKey of 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

The InChIKey is MJTOSYLOHNYFAX-CMZMSDKRSA-N. The full InChI is InChI=1S/C35H51ClN2O4S.C2H6/c1-6-10-27-19-30(36)15-16-32(27)29-21-38-18-8-7-11-24(3)31(25(4)39)13-9-12-23(2)26(5)43(41)37-35(40)28-14-17-34(42-22-29)33(38)20-28;1-2/h14-17,19-20,23-26,29,31,39H,6-13,18,21-22H2,1-5H3,(H,37,40);1-2H3/t23?,24?,25-,26?,29?,31?,43?;/m1./s1.

What are the key properties of 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane has a molecular weight of 661.39 g/mol, XLogP of 8.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane is sourced from PubChem (CID 142537644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).