(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 140924478

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 140924478) has the molecular formula C39H52ClN3O7S and a molecular weight of 742.38 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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: 140924478
• Molecular Formula: C39H52ClN3O7S
• Molecular Weight: 742.38 g/mol
• Exact Mass: 741.32
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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: C[C@@H]1[C@@H](C)C/C=C/[C@](O)(COCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H52ClN3O7S/c1-27-5-3-14-39(45,26-49-20-17-42-15-18-48-19-16-42)34-10-7-31(34)23-43-24-38(13-4-6-29-21-32(40)9-11-33(29)38)25-50-36-12-8-30(22-35(36)43)37(44)41-51(46,47)28(27)2/h3,8-9,11-12,14,21-22,27-28,31,34,45H,4-7,10,13,15-20,23-26H2,1-2H3,(H,41,44)/b14-3+/t27-,28+,31-,34+,38-,39-/m0/s1
• InChIKey: DEOKYCRCQXUBJC-PYCWXVTCSA-N
• XLogP: 4.96
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.38
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 140924478) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 C[C@@H]1[C@@H](C)C/C=C/[C@](O)(COCCN2CCOCC2)[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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 DEOKYCRCQXUBJC-PYCWXVTCSA-N. The full InChI is InChI=1S/C39H52ClN3O7S/c1-27-5-3-14-39(45,26-49-20-17-42-15-18-48-19-16-42)34-10-7-31(34)23-43-24-38(13-4-6-29-21-32(40)9-11-33(29)38)25-50-36-12-8-30(22-35(36)43)37(44)41-51(46,47)28(27)2/h3,8-9,11-12,14,21-22,27-28,31,34,45H,4-7,10,13,15-20,23-26H2,1-2H3,(H,41,44)/b14-3+/t27-,28+,31-,34+,38-,39-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 140924478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).