(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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

C39H50ClN3O6S — CID 160703412

About (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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 160703412) has the molecular formula C39H50ClN3O6S and a molecular weight of 724.36 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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: 160703412
• Molecular Formula: C39H50ClN3O6S
• Molecular Weight: 724.36 g/mol
• Exact Mass: 723.31
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)N2CCOCC2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H50ClN3O6S/c1-3-31-8-4-5-9-35(48-24-37(44)42-17-19-47-20-18-42)32-13-10-29(32)23-43-25-39(16-6-7-27-21-30(40)12-14-33(27)39)26-49-36-15-11-28(22-34(36)43)38(45)41-50(31,2)46/h5,9,11-12,14-15,21-22,29,31-32,35H,2-4,6-8,10,13,16-20,23-26H2,1H3,(H,41,45,46)/b9-5+/t29-,31+,32+,35-,39-,50?/m0/s1
• InChIKey: MHESBNFOELTWDX-ZMHGRVHGSA-N
• XLogP: 5.57
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.36
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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 160703412) is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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 C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)N2CCOCC2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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 MHESBNFOELTWDX-ZMHGRVHGSA-N. The full InChI is InChI=1S/C39H50ClN3O6S/c1-3-31-8-4-5-9-35(48-24-37(44)42-17-19-47-20-18-42)32-13-10-29(32)23-43-25-39(16-6-7-27-21-30(40)12-14-33(27)39)26-49-36-15-11-28(22-34(36)43)38(45)41-50(31,2)46/h5,9,11-12,14-15,21-22,29,31-32,35H,2-4,6-8,10,13,16-20,23-26H2,1H3,(H,41,45,46)/b9-5+/t29-,31+,32+,35-,39-,50?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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 724.36 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-7'-(2-morpholin-4-yl-2-oxoethoxy)-13'-oxospiro[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 160703412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).