N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide

C40H46ClN3O6S — CID 146599937

About N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide

N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide (PubChem CID 146599937) has the molecular formula C40H46ClN3O6S and a molecular weight of 732.34 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide
• PubChem CID: 146599937
• Molecular Formula: C40H46ClN3O6S
• Molecular Weight: 732.34 g/mol
• Exact Mass: 731.28
• IUPAC Name: N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide
• SMILES: C[C@H]1C/C=C/[C@@](CO)(NC(=O)c2ccccc2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C
• InChI: InChI=1S/C40H46ClN3O6S/c1-26-8-6-19-40(24-45,42-38(47)28-9-4-3-5-10-28)34-15-12-30(34)22-44-23-39(18-7-11-29-20-31(41)13-16-33(29)39)25-50-36-17-14-32(21-35(36)44)51(48,49)43-37(46)27(26)2/h3-6,9-10,13-14,16-17,19-21,26-27,30,34,45H,7-8,11-12,15,18,22-25H2,1-2H3,(H,42,47)(H,43,46)/b19-6+/t26-,27+,30-,34+,39-,40-/m0/s1
• InChIKey: IJQNMNXNECMCLE-DTXGNEBLSA-N
• XLogP: 6.04
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.34
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
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 N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide?

The IUPAC name of N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide (CID 146599937) is N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide is C[C@H]1C/C=C/[C@@](CO)(NC(=O)c2ccccc2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C.

What is the InChIKey of N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide?

The InChIKey is IJQNMNXNECMCLE-DTXGNEBLSA-N. The full InChI is InChI=1S/C40H46ClN3O6S/c1-26-8-6-19-40(24-45,42-38(47)28-9-4-3-5-10-28)34-15-12-30(34)22-44-23-39(18-7-11-29-20-31(41)13-16-33(29)39)25-50-36-17-14-32(21-35(36)44)51(48,49)43-37(46)27(26)2/h3-6,9-10,13-14,16-17,19-21,26-27,30,34,45H,7-8,11-12,15,18,22-25H2,1-2H3,(H,42,47)(H,43,46)/b19-6+/t26-,27+,30-,34+,39-,40-/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide?

N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide has a molecular weight of 732.34 g/mol, XLogP of 6.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-11',12'-dimethyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]benzamide is sourced from PubChem (CID 146599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).