2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide

C35H44ClN3O6S — CID 162456380

About 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide

2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide (PubChem CID 162456380) has the molecular formula C35H44ClN3O6S and a molecular weight of 670.27 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide
• PubChem CID: 162456380
• Molecular Formula: C35H44ClN3O6S
• Molecular Weight: 670.27 g/mol
• Exact Mass: 669.26
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide
• SMILES: CNC(=O)CO[C@H]1/C=C\CC(C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H44ClN3O6S/c1-22-6-4-8-31(44-19-33(40)37-3)28-12-9-26(28)18-39-20-35(15-5-7-24-16-27(36)11-13-29(24)35)21-45-32-14-10-25(17-30(32)39)34(41)38-46(42,43)23(22)2/h4,8,10-11,13-14,16-17,22-23,26,28,31H,5-7,9,12,15,18-21H2,1-3H3,(H,37,40)(H,38,41)/b8-4-/t22?,23-,26+,28-,31+,35+/m1/s1
• InChIKey: GNQNEOMVSJMSFD-AGNAAQOUSA-N
• XLogP: 5.01
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.27
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide (CID 162456380) is 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide is CNC(=O)CO[C@H]1/C=C\CC(C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide?

The InChIKey is GNQNEOMVSJMSFD-AGNAAQOUSA-N. The full InChI is InChI=1S/C35H44ClN3O6S/c1-22-6-4-8-31(44-19-33(40)37-3)28-12-9-26(28)18-39-20-35(15-5-7-24-16-27(36)11-13-29(24)35)21-45-32-14-10-25(17-30(32)39)34(41)38-46(42,43)23(22)2/h4,8,10-11,13-14,16-17,22-23,26,28,31H,5-7,9,12,15,18-21H2,1-3H3,(H,37,40)(H,38,41)/b8-4-/t22?,23-,26+,28-,31+,35+/m1/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide?

2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide has a molecular weight of 670.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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-methylacetamide is sourced from PubChem (CID 162456380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).