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

C40H50ClN3O7S — CID 158663721

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

methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate (PubChem CID 158663721) has the molecular formula C40H50ClN3O7S and a molecular weight of 752.37 g/mol. Its IUPAC name is methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate
• PubChem CID: 158663721
• Molecular Formula: C40H50ClN3O7S
• Molecular Weight: 752.37 g/mol
• Exact Mass: 751.31
• IUPAC Name: methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(CC(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
• InChI: InChI=1S/C40H50ClN3O7S/c1-26-6-4-8-36(49-2)33-12-9-30(33)21-44-24-40(15-5-7-28-17-31(41)11-13-34(28)40)25-51-37-14-10-29(18-35(37)44)38(46)42-52(48,22-26)23-32(45)16-27-19-43(20-27)39(47)50-3/h4,8,10-11,13-14,17-18,26-27,30,33,36H,5-7,9,12,15-16,19-25H2,1-3H3/b8-4+/t26-,30-,33+,36-,40-,52+/m0/s1
• InChIKey: IDBTUROGIXLGPH-GADMGETESA-N
• XLogP: 6.72
• TPSA: 114.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.37
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
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 methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate (CID 158663721) is methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate.

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

The canonical SMILES for methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate is COC(=O)N1CC(CC(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1.

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

The InChIKey is IDBTUROGIXLGPH-GADMGETESA-N. The full InChI is InChI=1S/C40H50ClN3O7S/c1-26-6-4-8-36(49-2)33-12-9-30(33)21-44-24-40(15-5-7-28-17-31(41)11-13-34(28)40)25-51-37-14-10-29(18-35(37)44)38(46)42-52(48,22-26)23-32(45)16-27-19-43(20-27)39(47)50-3/h4,8,10-11,13-14,17-18,26-27,30,33,36H,5-7,9,12,15-16,19-25H2,1-3H3/b8-4+/t26-,30-,33+,36-,40-,52+/m0/s1.

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

methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate has a molecular weight of 752.37 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate is sourced from PubChem (CID 158663721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).