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

C39H44ClN3O6S — CID 168833111

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

N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide (PubChem CID 168833111) has the molecular formula C39H44ClN3O6S and a molecular weight of 718.32 g/mol. Its IUPAC name is N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide
• PubChem CID: 168833111
• Molecular Formula: C39H44ClN3O6S
• Molecular Weight: 718.32 g/mol
• Exact Mass: 717.26
• IUPAC Name: N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)c2ccccc2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H44ClN3O6S/c1-38(2)37(45)42-50(46,41-36(44)26-9-5-4-6-10-26)30-15-18-35-33(22-30)43(23-28-13-16-31(28)34(47-3)12-8-20-49-38)24-39(25-48-35)19-7-11-27-21-29(40)14-17-32(27)39/h4-6,8-10,12,14-15,17-18,21-22,28,31,34H,7,11,13,16,19-20,23-25H2,1-3H3,(H,41,42,44,45,46)/b12-8-/t28-,31+,34-,39-,50?/m0/s1
• InChIKey: LUVYLFIJVSHFDG-WUHJLFOSSA-N
• XLogP: 6.92
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.32
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
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-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide?

The IUPAC name of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide (CID 168833111) is N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide.

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

The canonical SMILES for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)c2ccccc2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

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

The InChIKey is LUVYLFIJVSHFDG-WUHJLFOSSA-N. The full InChI is InChI=1S/C39H44ClN3O6S/c1-38(2)37(45)42-50(46,41-36(44)26-9-5-4-6-10-26)30-15-18-35-33(22-30)43(23-28-13-16-31(28)34(47-3)12-8-20-49-38)24-39(25-48-35)19-7-11-27-21-29(40)14-17-32(27)39/h4-6,8-10,12,14-15,17-18,21-22,28,31,34H,7,11,13,16,19-20,23-25H2,1-3H3,(H,41,42,44,45,46)/b12-8-/t28-,31+,34-,39-,50?/m0/s1.

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

N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide has a molecular weight of 718.32 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]benzamide is sourced from PubChem (CID 168833111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).