(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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

C40H56N2O8S — CID 118910313

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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 118910313) has the molecular formula C40H56N2O8S and a molecular weight of 724.96 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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: 118910313
• Molecular Formula: C40H56N2O8S
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.38
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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: COCCOCCOCCO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C40H56N2O8S/c1-28-10-14-35-31(23-28)8-6-16-40(35)26-42-25-33-11-13-34(33)37(49-22-21-48-20-19-47-18-17-46-4)9-5-7-29(2)30(3)51(44,45)41-39(43)32-12-15-38(50-27-40)36(42)24-32/h5,9-10,12,14-15,23-24,29-30,33-34,37H,6-8,11,13,16-22,25-27H2,1-4H3,(H,41,43)/b9-5+/t29-,30+,33-,34+,37-,40-/m0/s1
• InChIKey: OTWJAOGBYUPOKF-LGMFQGPPSA-N
• XLogP: 5.60
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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 118910313) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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 COCCOCCOCCO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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 OTWJAOGBYUPOKF-LGMFQGPPSA-N. The full InChI is InChI=1S/C40H56N2O8S/c1-28-10-14-35-31(23-28)8-6-16-40(35)26-42-25-33-11-13-34(33)37(49-22-21-48-20-19-47-18-17-46-4)9-5-7-29(2)30(3)51(44,45)41-39(43)32-12-15-38(50-27-40)36(42)24-32/h5,9-10,12,14-15,23-24,29-30,33-34,37H,6-8,11,13,16-22,25-27H2,1-4H3,(H,41,43)/b9-5+/t29-,30+,33-,34+,37-,40-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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 724.96 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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'-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-7,11',12'-trimethyl-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 118910313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).