(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C39H52ClN3O7S — CID 162456489

About (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456489) has the molecular formula C39H52ClN3O7S and a molecular weight of 742.38 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456489
• Molecular Formula: C39H52ClN3O7S
• Molecular Weight: 742.38 g/mol
• Exact Mass: 741.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC[C@@H]1[C@H](OC)C/C=C\[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H52ClN3O7S/c1-3-37-36(47-2)8-4-7-34(49-21-18-42-16-19-48-20-17-42)31-12-9-29(31)24-43-25-39(15-5-6-27-22-30(40)11-13-32(27)39)26-50-35-14-10-28(23-33(35)43)38(44)41-51(37,45)46/h4,7,10-11,13-14,22-23,29,31,34,36-37H,3,5-6,8-9,12,15-21,24-26H2,1-2H3,(H,41,44)/b7-4-/t29-,31+,34-,36+,37+,39-/m0/s1
• InChIKey: GNOQUINFFRJNAJ-LMMSUHKOSA-N
• XLogP: 5.37
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.38
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162456489) is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CC[C@@H]1[C@H](OC)C/C=C\[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is GNOQUINFFRJNAJ-LMMSUHKOSA-N. The full InChI is InChI=1S/C39H52ClN3O7S/c1-3-37-36(47-2)8-4-7-34(49-21-18-42-16-19-48-20-17-42)31-12-9-29(31)24-43-25-39(15-5-6-27-22-30(40)11-13-32(27)39)26-50-35-14-10-28(23-33(35)43)38(44)41-51(37,45)46/h4,7,10-11,13-14,22-23,29,31,34,36-37H,3,5-6,8-9,12,15-21,24-26H2,1-2H3,(H,41,44)/b7-4-/t29-,31+,34-,36+,37+,39-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 742.38 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-ethyl-11'-methoxy-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162456489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).