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

C32H40ClN3O7S2 — CID 158074628

About (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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

(3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 158074628) has the molecular formula C32H40ClN3O7S2 and a molecular weight of 678.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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: (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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: 158074628
• Molecular Formula: C32H40ClN3O7S2
• Molecular Weight: 678.27 g/mol
• Exact Mass: 677.20
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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: CS(=O)(=O)CCN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C32H40ClN3O7S2/c1-44(39,40)16-15-36-14-3-2-6-29(37)26-10-7-24(26)19-35-20-32(13-4-5-22-17-25(33)9-11-27(22)32)21-43-30-12-8-23(18-28(30)35)31(38)34-45(36,41)42/h2,6,8-9,11-12,17-18,24,26,29,37H,3-5,7,10,13-16,19-21H2,1H3,(H,34,38)/b6-2+/t24-,26+,29-,32-/m0/s1
• InChIKey: KMHLHMIOZOZTED-FGLJPZESSA-N
• XLogP: 3.48
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.27
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 158074628) is (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 CS(=O)(=O)CCN1CC/C=C/[C@H](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)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 KMHLHMIOZOZTED-FGLJPZESSA-N. The full InChI is InChI=1S/C32H40ClN3O7S2/c1-44(39,40)16-15-36-14-3-2-6-29(37)26-10-7-24(26)19-35-20-32(13-4-5-22-17-25(33)9-11-27(22)32)21-43-30-12-8-23(18-28(30)35)31(38)34-45(36,41)42/h2,6,8-9,11-12,17-18,24,26,29,37H,3-5,7,10,13-16,19-21H2,1H3,(H,34,38)/b6-2+/t24-,26+,29-,32-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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?

(3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 678.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 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)-7-chloro-7'-hydroxy-12'-(2-methylsulfonylethyl)-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 158074628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).