(3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C40H55ClN4O6S — CID 146529120

About (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 146529120) has the molecular formula C40H55ClN4O6S and a molecular weight of 755.42 g/mol. Its IUPAC name is (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-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: (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 146529120
• Molecular Formula: C40H55ClN4O6S
• Molecular Weight: 755.42 g/mol
• Exact Mass: 754.35
• IUPAC Name: (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1[C@@H]1COc2ccc3cc2N(C1)C[C@@H]1CC[C@H]1[C@@](O)(CN1CCN(C2COC2)CC1)/C=C/[C@H](C)[C@H](C)CS(=O)(=O)NC3=O
• InChI: InChI=1S/C40H55ClN4O6S/c1-4-5-29-18-33(41)8-9-35(29)32-21-45-20-31-6-10-36(31)40(47,26-43-14-16-44(17-15-43)34-23-50-24-34)13-12-27(2)28(3)25-52(48,49)42-39(46)30-7-11-38(51-22-32)37(45)19-30/h7-9,11-13,18-19,27-28,31-32,34,36,47H,4-6,10,14-17,20-26H2,1-3H3,(H,42,46)/b13-12+/t27-,28+,31-,32-,36+,40-/m0/s1
• InChIKey: RHXHZQLJHKLXEO-HAKDCJNQSA-N
• XLogP: 4.95
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-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 (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 146529120) is (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-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 (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-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 (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1[C@@H]1COc2ccc3cc2N(C1)C[C@@H]1CC[C@H]1[C@@](O)(CN1CCN(C2COC2)CC1)/C=C/[C@H](C)[C@H](C)CS(=O)(=O)NC3=O.

What is the InChIKey of (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is RHXHZQLJHKLXEO-HAKDCJNQSA-N. The full InChI is InChI=1S/C40H55ClN4O6S/c1-4-5-29-18-33(41)8-9-35(29)32-21-45-20-31-6-10-36(31)40(47,26-43-14-16-44(17-15-43)34-23-50-24-34)13-12-27(2)28(3)25-52(48,49)42-39(46)30-7-11-38(51-22-32)37(45)19-30/h7-9,11-13,18-19,27-28,31-32,34,36,47H,4-6,10,14-17,20-26H2,1-3H3,(H,42,46)/b13-12+/t27-,28+,31-,32-,36+,40-/m0/s1.

What are the key properties of (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-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 755.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-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 146529120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).