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

C36H47ClN4O6S — CID 162456041

About (3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456041) has the molecular formula C36H47ClN4O6S and a molecular weight of 699.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456041
• Molecular Formula: C36H47ClN4O6S
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.29
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)N1CCN1CCOCC1
• InChI: InChI=1S/C36H47ClN4O6S/c1-25-4-2-6-33(42)30-10-7-28(30)22-40-23-36(13-3-5-26-20-29(37)9-11-31(26)36)24-47-34-12-8-27(21-32(34)40)35(43)38-48(44,45)41(25)15-14-39-16-18-46-19-17-39/h2,6,8-9,11-12,20-21,25,28,30,33,42H,3-5,7,10,13-19,22-24H2,1H3,(H,38,43)/b6-2+/t25-,28-,30+,33-,36-/m0/s1
• InChIKey: KOBRHPFNXYGBTP-XAUVRXRNSA-N
• XLogP: 4.16
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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 (3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162456041) is (3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)N1CCN1CCOCC1.

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

The InChIKey is KOBRHPFNXYGBTP-XAUVRXRNSA-N. The full InChI is InChI=1S/C36H47ClN4O6S/c1-25-4-2-6-33(42)30-10-7-28(30)22-40-23-36(13-3-5-26-20-29(37)9-11-31(26)36)24-47-34-12-8-27(21-32(34)40)35(43)38-48(44,45)41(25)15-14-39-16-18-46-19-17-39/h2,6,8-9,11-12,20-21,25,28,30,33,42H,3-5,7,10,13-19,22-24H2,1H3,(H,38,43)/b6-2+/t25-,28-,30+,33-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[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'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 699.31 g/mol, XLogP of 4.16, 3 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'Z,11'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(2-morpholin-4-ylethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).