N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide

C38H50ClN5O6S — CID 168833124

About N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide

N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide (PubChem CID 168833124) has the molecular formula C38H50ClN5O6S and a molecular weight of 740.37 g/mol. Its IUPAC name is N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide
• PubChem CID: 168833124
• Molecular Formula: C38H50ClN5O6S
• Molecular Weight: 740.37 g/mol
• Exact Mass: 739.32
• IUPAC Name: N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide
• SMILES: CO[C@H]1/C=C/COC(C)(C)C(=O)N=S(=O)(NC(=O)N2CC(N(C)C)C2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H50ClN5O6S/c1-37(2)35(45)40-51(47,41-36(46)43-21-28(22-43)42(3)4)29-12-15-34-32(19-29)44(20-26-10-13-30(26)33(48-5)9-7-17-50-37)23-38(24-49-34)16-6-8-25-18-27(39)11-14-31(25)38/h7,9,11-12,14-15,18-19,26,28,30,33H,6,8,10,13,16-17,20-24H2,1-5H3,(H,40,41,45,46,47)/b9-7+/t26-,30+,33-,38-,51?/m0/s1
• InChIKey: BDASGUGJNGPBJE-DGOYELQQSA-N
• XLogP: 5.44
• TPSA: 113.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.37
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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,8Z,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-(dimethylamino)azetidine-1-carboxamide?

The IUPAC name of N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide (CID 168833124) is N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide.

What is the SMILES notation for N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide?

The canonical SMILES for N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide is CO[C@H]1/C=C/COC(C)(C)C(=O)N=S(=O)(NC(=O)N2CC(N(C)C)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,8Z,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-(dimethylamino)azetidine-1-carboxamide?

The InChIKey is BDASGUGJNGPBJE-DGOYELQQSA-N. The full InChI is InChI=1S/C38H50ClN5O6S/c1-37(2)35(45)40-51(47,41-36(46)43-21-28(22-43)42(3)4)29-12-15-34-32(19-29)44(20-26-10-13-30(26)33(48-5)9-7-17-50-37)23-38(24-49-34)16-6-8-25-18-27(39)11-14-31(25)38/h7,9,11-12,14-15,18-19,26,28,30,33H,6,8,10,13,16-17,20-24H2,1-5H3,(H,40,41,45,46,47)/b9-7+/t26-,30+,33-,38-,51?/m0/s1.

What are the key properties of N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide?

N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide has a molecular weight of 740.37 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R,7S,8Z,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-(dimethylamino)azetidine-1-carboxamide is sourced from PubChem (CID 168833124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).