(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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

C34H43ClN2O7S2 — CID 162455574

About (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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 162455574) has the molecular formula C34H43ClN2O7S2 and a molecular weight of 691.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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: 162455574
• Molecular Formula: C34H43ClN2O7S2
• Molecular Weight: 691.31 g/mol
• Exact Mass: 690.22
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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: C[C@@H]1CC/C=C\[C@H](OCCS(C)(=O)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H43ClN2O7S2/c1-23-6-3-4-8-31(43-16-17-45(2,39)40)28-12-9-26(28)20-37-21-34(15-5-7-24-18-27(35)11-13-29(24)34)22-44-32-14-10-25(19-30(32)37)33(38)36-46(23,41)42/h4,8,10-11,13-14,18-19,23,26,28,31H,3,5-7,9,12,15-17,20-22H2,1-2H3,(H,36,38)/b8-4-/t23-,26+,28-,31+,34+/m1/s1
• InChIKey: RVWGQIIMEQZYSC-PMEZZLBLSA-N
• XLogP: 5.07
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.31
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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 (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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 162455574) is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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 C[C@@H]1CC/C=C\[C@H](OCCS(C)(=O)=O)[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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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 RVWGQIIMEQZYSC-PMEZZLBLSA-N. The full InChI is InChI=1S/C34H43ClN2O7S2/c1-23-6-3-4-8-31(43-16-17-45(2,39)40)28-12-9-26(28)20-37-21-34(15-5-7-24-18-27(35)11-13-29(24)34)22-44-32-14-10-25(19-30(32)37)33(38)36-46(23,41)42/h4,8,10-11,13-14,18-19,23,26,28,31H,3,5-7,9,12,15-17,20-22H2,1-2H3,(H,36,38)/b8-4-/t23-,26+,28-,31+,34+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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 691.31 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-12'-methyl-7'-(2-methylsulfonylethoxy)-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 162455574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).