(4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C34H44ClN3O7S — CID 175721300

About (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 175721300) has the molecular formula C34H44ClN3O7S and a molecular weight of 674.26 g/mol. Its IUPAC name is (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 175721300
• Molecular Formula: C34H44ClN3O7S
• Molecular Weight: 674.26 g/mol
• Exact Mass: 673.26
• IUPAC Name: (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: COC[C@H](O)CN1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H44ClN3O7S/c1-22-5-3-7-31(40)28-11-8-25(28)17-37-20-34(14-4-6-23-15-26(35)10-12-29(23)34)21-45-32-13-9-24(16-30(32)37)33(41)36-46(42,43)38(22)18-27(39)19-44-2/h3,7,9-10,12-13,15-16,22,25,27-28,31,39-40H,4-6,8,11,14,17-21H2,1-2H3,(H,36,41)/b7-3-/t22-,25?,27+,28+,31-,34-/m0/s1
• InChIKey: MFFKIUJIDCPKSH-NWQGHUIQSA-N
• XLogP: 3.83
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.26
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 175721300) is (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is COC[C@H](O)CN1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is MFFKIUJIDCPKSH-NWQGHUIQSA-N. The full InChI is InChI=1S/C34H44ClN3O7S/c1-22-5-3-7-31(40)28-11-8-25(28)17-37-20-34(14-4-6-23-15-26(35)10-12-29(23)34)21-45-32-13-9-24(16-30(32)37)33(41)36-46(42,43)38(22)18-27(39)19-44-2/h3,7,9-10,12-13,15-16,22,25,27-28,31,39-40H,4-6,8,11,14,17-21H2,1-2H3,(H,36,41)/b7-3-/t22-,25?,27+,28+,31-,34-/m0/s1.

What are the key properties of (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 674.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6'R,7'S,8'E,11'S)-7-chloro-7'-hydroxy-12'-[(2R)-2-hydroxy-3-methoxypropyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 175721300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).