3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide

C38H50ClN3O5S — CID 159295771

About 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide

3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide (PubChem CID 159295771) has the molecular formula C38H50ClN3O5S and a molecular weight of 696.35 g/mol. Its IUPAC name is 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide
• PubChem CID: 159295771
• Molecular Formula: C38H50ClN3O5S
• Molecular Weight: 696.35 g/mol
• Exact Mass: 695.32
• IUPAC Name: 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCCC(=O)N(C)C)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H50ClN3O5S/c1-5-30-10-6-7-11-34(46-20-18-36(43)41(2)3)31-15-12-28(31)23-42-24-38(19-8-9-26-21-29(39)14-16-32(26)38)25-47-35-17-13-27(22-33(35)42)37(44)40-48(30,4)45/h7,11,13-14,16-17,21-22,28,30-31,34H,4-6,8-10,12,15,18-20,23-25H2,1-3H3,(H,40,44,45)/b11-7+/t28-,30+,31+,34-,38-,48?/m0/s1
• InChIKey: MMURGFJLIHKEPC-SGXOXIMKSA-N
• XLogP: 6.19
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.35
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide?

The IUPAC name of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide (CID 159295771) is 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide?

The canonical SMILES for 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCCC(=O)N(C)C)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide?

The InChIKey is MMURGFJLIHKEPC-SGXOXIMKSA-N. The full InChI is InChI=1S/C38H50ClN3O5S/c1-5-30-10-6-7-11-34(46-20-18-36(43)41(2)3)31-15-12-28(31)23-42-24-38(19-8-9-26-21-29(39)14-16-32(26)38)25-47-35-17-13-27(22-33(35)42)37(44)40-48(30,4)45/h7,11,13-14,16-17,21-22,28,30-31,34H,4-6,8-10,12,15,18-20,23-25H2,1-3H3,(H,40,44,45)/b11-7+/t28-,30+,31+,34-,38-,48?/m0/s1.

What are the key properties of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide?

3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide has a molecular weight of 696.35 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxy-N,N-dimethylpropanamide is sourced from PubChem (CID 159295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).