(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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

C37H49ClN2O6S — CID 118910290

About (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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 118910290) has the molecular formula C37H49ClN2O6S and a molecular weight of 685.33 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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: 118910290
• Molecular Formula: C37H49ClN2O6S
• Molecular Weight: 685.33 g/mol
• Exact Mass: 684.30
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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: COCCO[C@H]1/C=C/C[C@H](C)[C@H](C(C)C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C37H49ClN2O6S/c1-24(2)35-25(3)7-5-9-33(45-18-17-44-4)30-13-10-28(30)21-40-22-37(16-6-8-26-19-29(38)12-14-31(26)37)23-46-34-15-11-27(20-32(34)40)36(41)39-47(35,42)43/h5,9,11-12,14-15,19-20,24-25,28,30,33,35H,6-8,10,13,16-18,21-23H2,1-4H3,(H,39,41)/b9-5+/t25-,28-,30+,33-,35-,37-/m0/s1
• InChIKey: BOQWHPYSLWXXQO-PJPAVOLNSA-N
• XLogP: 6.55
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.33
LogP ≤ 5	6.55
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,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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 118910290) is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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 COCCO[C@H]1/C=C/C[C@H](C)[C@H](C(C)C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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 BOQWHPYSLWXXQO-PJPAVOLNSA-N. The full InChI is InChI=1S/C37H49ClN2O6S/c1-24(2)35-25(3)7-5-9-33(45-18-17-44-4)30-13-10-28(30)21-40-22-37(16-6-8-26-19-29(38)12-14-31(26)37)23-46-34-15-11-27(20-32(34)40)36(41)39-47(35,42)43/h5,9,11-12,14-15,19-20,24-25,28,30,33,35H,6-8,10,13,16-18,21-23H2,1-4H3,(H,39,41)/b9-5+/t25-,28-,30+,33-,35-,37-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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 685.33 g/mol, XLogP of 6.55, 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,11'S,12'S)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-propan-2-ylspiro[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 118910290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).