(4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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

C34H43ClN2O6S — CID 166674731

About (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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

(4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 166674731) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol. Its IUPAC name is (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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: (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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: 166674731
• Molecular Formula: C34H43ClN2O6S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.25
• IUPAC Name: (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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: COCC[C@H]1C[C@@H](C)/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H43ClN2O6S/c1-22-5-11-31(38)28-9-6-25(28)19-37-20-34(14-3-4-23-17-26(35)8-10-29(23)34)21-43-32-12-7-24(18-30(32)37)33(39)36-44(40,41)27(16-22)13-15-42-2/h5,7-8,10-12,17-18,22,25,27-28,31,38H,3-4,6,9,13-16,19-21H2,1-2H3,(H,36,39)/b11-5+/t22-,25?,27-,28?,31?,34-/m0/s1
• InChIKey: QDRZVDIXFQMWCR-WDBLMGAOSA-N
• XLogP: 5.26
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 166674731) is (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 COCC[C@H]1C[C@@H](C)/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 QDRZVDIXFQMWCR-WDBLMGAOSA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c1-22-5-11-31(38)28-9-6-25(28)19-37-20-34(14-3-4-23-17-26(35)8-10-29(23)34)21-43-32-12-7-24(18-30(32)37)33(39)36-44(40,41)27(16-22)13-15-42-2/h5,7-8,10-12,17-18,22,25,27-28,31,38H,3-4,6,9,13-16,19-21H2,1-2H3,(H,36,39)/b11-5+/t22-,25?,27-,28?,31?,34-/m0/s1.

What are the key properties of (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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?

(4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 643.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8'E,10'R,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethyl)-10'-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 166674731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).