(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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

C80H108Cl2N6O14S2 — CID 158193160

About (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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 158193160) has the molecular formula C80H108Cl2N6O14S2 and a molecular weight of 1512.81 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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: 158193160
• Molecular Formula: C80H108Cl2N6O14S2
• Molecular Weight: 1512.81 g/mol
• Exact Mass: 1510.67
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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: COCC[C@@H]1[C@@H](C)C/C=C/[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.COCC[C@H]1[C@@H](C)C/C=C/[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/2C40H54ClN3O7S/c2*1-28-5-3-7-36(50-22-18-43-16-20-49-21-17-43)33-11-8-31(33)25-44-26-40(15-4-6-29-23-32(41)10-12-34(29)40)27-51-37-13-9-30(24-35(37)44)39(45)42-52(46,47)38(28)14-19-48-2/h2*3,7,9-10,12-13,23-24,28,31,33,36,38H,4-6,8,11,14-22,25-27H2,1-2H3,(H,42,45)/b2*7-3+/t28-,31-,33+,36-,38+,40-;28-,31-,33+,36-,38-,40-/m00/s1
• InChIKey: GAAARVZYZBAEJV-WOEXZAHVSA-N
• XLogP: 11.23
• TPSA: 213.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.81
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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 158193160) is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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 COCC[C@@H]1[C@@H](C)C/C=C/[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.COCC[C@H]1[C@@H](C)C/C=C/[C@H](OCCN2CCOCC2)[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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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 GAAARVZYZBAEJV-WOEXZAHVSA-N. The full InChI is InChI=1S/2C40H54ClN3O7S/c2*1-28-5-3-7-36(50-22-18-43-16-20-49-21-17-43)33-11-8-31(33)25-44-26-40(15-4-6-29-23-32(41)10-12-34(29)40)27-51-37-13-9-30(24-35(37)44)39(45)42-52(46,47)38(28)14-19-48-2/h2*3,7,9-10,12-13,23-24,28,31,33,36,38H,4-6,8,11,14-22,25-27H2,1-2H3,(H,42,45)/b2*7-3+/t28-,31-,33+,36-,38+,40-;28-,31-,33+,36-,38-,40-/m00/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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 1512.81 g/mol, XLogP of 11.23, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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 158193160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).