(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane

C33H47ClN2O4S — CID 142444379

About (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane

(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane (PubChem CID 142444379) has the molecular formula C33H47ClN2O4S and a molecular weight of 603.27 g/mol. Its IUPAC name is (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane.

Molecular Properties

• Compound Name: (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
• PubChem CID: 142444379
• Molecular Formula: C33H47ClN2O4S
• Molecular Weight: 603.27 g/mol
• Exact Mass: 602.29
• IUPAC Name: (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1[C@@](C)(O)CCCCCS(=O)NC3=O
• InChI: InChI=1S/C31H41ClN2O4S.C2H6/c1-3-7-21-16-25(32)10-11-26(21)24-19-34-18-23-8-12-27(23)31(2,36)14-5-4-6-15-39(37)33-30(35)22-9-13-29(38-20-24)28(34)17-22;1-2/h9-11,13,16-17,23-24,27,36H,3-8,12,14-15,18-20H2,1-2H3,(H,33,35);1-2H3/t23?,24?,27?,31-,39?;/m0./s1
• InChIKey: PNMZVTJCNOHLMH-VEVSLCDISA-N
• XLogP: 7.05
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.27
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

The IUPAC name of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane (CID 142444379) is (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane.

What is the SMILES notation for (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

The canonical SMILES for (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane is CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1[C@@](C)(O)CCCCCS(=O)NC3=O.

What is the InChIKey of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

The InChIKey is PNMZVTJCNOHLMH-VEVSLCDISA-N. The full InChI is InChI=1S/C31H41ClN2O4S.C2H6/c1-3-7-21-16-25(32)10-11-26(21)24-19-34-18-23-8-12-27(23)31(2,36)14-5-4-6-15-39(37)33-30(35)22-9-13-29(38-20-24)28(34)17-22;1-2/h9-11,13,16-17,23-24,27,36H,3-8,12,14-15,18-20H2,1-2H3,(H,33,35);1-2H3/t23?,24?,27?,31-,39?;/m0./s1.

What are the key properties of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane?

(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane has a molecular weight of 603.27 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane is sourced from PubChem (CID 142444379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).