(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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

C36H47ClN2O7S — CID 159359261

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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 159359261) has the molecular formula C36H47ClN2O7S and a molecular weight of 687.30 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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: 159359261
• Molecular Formula: C36H47ClN2O7S
• Molecular Weight: 687.30 g/mol
• Exact Mass: 686.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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: COCCOCC[C@@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H47ClN2O7S/c1-24-5-3-7-32(40)29-11-8-27(29)21-39-22-36(15-4-6-25-19-28(37)10-12-30(25)36)23-46-33-13-9-26(20-31(33)39)35(41)38-47(42,43)34(24)14-16-45-18-17-44-2/h3,7,9-10,12-13,19-20,24,27,29,32,34,40H,4-6,8,11,14-18,21-23H2,1-2H3,(H,38,41)/b7-3+/t24-,27-,29+,32-,34+,36-/m0/s1
• InChIKey: CQJMPYGMWHHHRL-MWBQFEFGSA-N
• XLogP: 5.28
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.30
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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 159359261) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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 COCCOCC[C@@H]1[C@@H](C)C/C=C/[C@H](O)[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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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 CQJMPYGMWHHHRL-MWBQFEFGSA-N. The full InChI is InChI=1S/C36H47ClN2O7S/c1-24-5-3-7-32(40)29-11-8-27(29)21-39-22-36(15-4-6-25-19-28(37)10-12-30(25)36)23-46-33-13-9-26(20-31(33)39)35(41)38-47(42,43)34(24)14-16-45-18-17-44-2/h3,7,9-10,12-13,19-20,24,27,29,32,34,40H,4-6,8,11,14-18,21-23H2,1-2H3,(H,38,41)/b7-3+/t24-,27-,29+,32-,34+,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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 687.30 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-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 159359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).