2-[(3'R,4S,6'S,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]acetamide

C35H44ClN3O4S — CID 160602178

About 2-[(3'R,4S,6'S,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]acetamide

2-[(3'R,4S,6'S,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]acetamide (PubChem CID 160602178) has the molecular formula C35H44ClN3O4S and a molecular weight of 638.27 g/mol. Its IUPAC name is 2-[(3'R,4S,6'S,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]acetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'S,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]acetamide
• PubChem CID: 160602178
• Molecular Formula: C35H44ClN3O4S
• Molecular Weight: 638.27 g/mol
• Exact Mass: 637.27
• IUPAC Name: 2-[(3'R,4S,6'S,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]acetamide
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](CC(N)=O)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H44ClN3O4S/c1-3-28-9-5-4-7-23(19-33(37)40)29-13-10-26(29)20-39-21-35(16-6-8-24-17-27(36)12-14-30(24)35)22-43-32-15-11-25(18-31(32)39)34(41)38-44(28,2)42/h4,7,11-12,14-15,17-18,23,26,28-29H,2-3,5-6,8-10,13,16,19-22H2,1H3,(H2,37,40)(H,38,41,42)/b7-4+/t23-,26+,28-,29+,35+,44?/m1/s1
• InChIKey: ZXLNRLWRQZVFBB-KQHDNXBQSA-N
• XLogP: 5.82
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.27
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[(3'R,4S,6'S,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]acetamide?

The IUPAC name of 2-[(3'R,4S,6'S,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]acetamide (CID 160602178) is 2-[(3'R,4S,6'S,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]acetamide.

What is the SMILES notation for 2-[(3'R,4S,6'S,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]acetamide?

The canonical SMILES for 2-[(3'R,4S,6'S,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]acetamide is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](CC(N)=O)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 2-[(3'R,4S,6'S,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]acetamide?

The InChIKey is ZXLNRLWRQZVFBB-KQHDNXBQSA-N. The full InChI is InChI=1S/C35H44ClN3O4S/c1-3-28-9-5-4-7-23(19-33(37)40)29-13-10-26(29)20-39-21-35(16-6-8-24-17-27(36)12-14-30(24)35)22-43-32-15-11-25(18-31(32)39)34(41)38-44(28,2)42/h4,7,11-12,14-15,17-18,23,26,28-29H,2-3,5-6,8-10,13,16,19-22H2,1H3,(H2,37,40)(H,38,41,42)/b7-4+/t23-,26+,28-,29+,35+,44?/m1/s1.

What are the key properties of 2-[(3'R,4S,6'S,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]acetamide?

2-[(3'R,4S,6'S,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]acetamide has a molecular weight of 638.27 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'S,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]acetamide is sourced from PubChem (CID 160602178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).