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]-3-hydroxyazetidine-1-carboxamide

C36H45ClN4O7S — CID 168833065

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]-3-hydroxyazetidine-1-carboxamide

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]-3-hydroxyazetidine-1-carboxamide (PubChem CID 168833065) has the molecular formula C36H45ClN4O7S and a molecular weight of 713.30 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]-3-hydroxyazetidine-1-carboxamide.

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]-3-hydroxyazetidine-1-carboxamide
• PubChem CID: 168833065
• Molecular Formula: C36H45ClN4O7S
• Molecular Weight: 713.30 g/mol
• Exact Mass: 712.27
• 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]-3-hydroxyazetidine-1-carboxamide
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)N2CC(O)C2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H45ClN4O7S/c1-35(2)33(43)38-49(45,39-34(44)40-19-26(42)20-40)27-10-13-32-30(17-27)41(18-24-8-11-28(24)31(46-3)7-5-15-48-35)21-36(22-47-32)14-4-6-23-16-25(37)9-12-29(23)36/h5,7,9-10,12-13,16-17,24,26,28,31,42H,4,6,8,11,14-15,18-22H2,1-3H3,(H,38,39,43,44,45)/b7-5-/t24-,28+,31-,36-,49?/m0/s1
• InChIKey: DINVSSYTBOBXJJ-GYQYINJNSA-N
• XLogP: 4.87
• TPSA: 130.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.30
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3-hydroxyazetidine-1-carboxamide?

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]-3-hydroxyazetidine-1-carboxamide (CID 168833065) 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]-3-hydroxyazetidine-1-carboxamide.

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]-3-hydroxyazetidine-1-carboxamide?

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]-3-hydroxyazetidine-1-carboxamide is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)N2CC(O)C2)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]-3-hydroxyazetidine-1-carboxamide?

The InChIKey is DINVSSYTBOBXJJ-GYQYINJNSA-N. The full InChI is InChI=1S/C36H45ClN4O7S/c1-35(2)33(43)38-49(45,39-34(44)40-19-26(42)20-40)27-10-13-32-30(17-27)41(18-24-8-11-28(24)31(46-3)7-5-15-48-35)21-36(22-47-32)14-4-6-23-16-25(37)9-12-29(23)36/h5,7,9-10,12-13,16-17,24,26,28,31,42H,4,6,8,11,14-15,18-22H2,1-3H3,(H,38,39,43,44,45)/b7-5-/t24-,28+,31-,36-,49?/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]-3-hydroxyazetidine-1-carboxamide?

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]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 713.30 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 168833065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).