(3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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

C36H48N2O6S — CID 118910315

About (3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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 118910315) has the molecular formula C36H48N2O6S and a molecular weight of 636.86 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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: 118910315
• Molecular Formula: C36H48N2O6S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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: CC[C@@H]1CC/C=C/[C@H](OCCOC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(C)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H48N2O6S/c1-4-29-9-5-6-10-33(43-19-18-42-3)30-14-12-28(30)22-38-23-36(17-7-8-26-20-25(2)11-15-31(26)36)24-44-34-16-13-27(21-32(34)38)35(39)37-45(29,40)41/h6,10-11,13,15-16,20-21,28-30,33H,4-5,7-9,12,14,17-19,22-24H2,1-3H3,(H,37,39)/b10-6+/t28-,29+,30+,33-,36-/m0/s1
• InChIKey: WQUMBBFFASCWGS-SPUOCPOXSA-N
• XLogP: 5.71
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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 118910315) is (3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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 CC[C@@H]1CC/C=C/[C@H](OCCOC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(C)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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 WQUMBBFFASCWGS-SPUOCPOXSA-N. The full InChI is InChI=1S/C36H48N2O6S/c1-4-29-9-5-6-10-33(43-19-18-42-3)30-14-12-28(30)22-38-23-36(17-7-8-26-20-25(2)11-15-31(26)36)24-44-34-16-13-27(21-32(34)38)35(39)37-45(29,40)41/h6,10-11,13,15-16,20-21,28-30,33H,4-5,7-9,12,14,17-19,22-24H2,1-3H3,(H,37,39)/b10-6+/t28-,29+,30+,33-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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,12'R)-12'-ethyl-7'-(2-methoxyethoxy)-7-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 636.86 g/mol, XLogP of 5.71, 5 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)-12'-ethyl-7'-(2-methoxyethoxy)-7-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 118910315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).