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

C36H47ClN2O7S2 — CID 162455583

About (3'R,4S,6'R,7'S,8'Z,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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 162455583) has the molecular formula C36H47ClN2O7S2 and a molecular weight of 719.37 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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: 162455583
• Molecular Formula: C36H47ClN2O7S2
• Molecular Weight: 719.37 g/mol
• Exact Mass: 718.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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: CC(C)(C)S(=O)(=O)CC[C@H]1CC/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/C36H47ClN2O7S2/c1-35(2,3)47(42,43)18-16-28-8-4-5-9-32(40)29-13-10-26(29)21-39-22-36(17-6-7-24-19-27(37)12-14-30(24)36)23-46-33-15-11-25(20-31(33)39)34(41)38-48(28,44)45/h5,9,11-12,14-15,19-20,26,28-29,32,40H,4,6-8,10,13,16-18,21-23H2,1-3H3,(H,38,41)/b9-5-/t26-,28+,29+,32-,36-/m0/s1
• InChIKey: VPHQIJDZJTZJLX-RFFTXSMQSA-N
• XLogP: 5.58
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.37
LogP ≤ 5	5.58
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,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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 162455583) is (3'R,4S,6'R,7'S,8'Z,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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 CC(C)(C)S(=O)(=O)CC[C@H]1CC/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,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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 VPHQIJDZJTZJLX-RFFTXSMQSA-N. The full InChI is InChI=1S/C36H47ClN2O7S2/c1-35(2,3)47(42,43)18-16-28-8-4-5-9-32(40)29-13-10-26(29)21-39-22-36(17-6-7-24-19-27(37)12-14-30(24)36)23-46-33-15-11-25(20-31(33)39)34(41)38-48(28,44)45/h5,9,11-12,14-15,19-20,26,28-29,32,40H,4,6-8,10,13,16-18,21-23H2,1-3H3,(H,38,41)/b9-5-/t26-,28+,29+,32-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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 719.37 g/mol, XLogP of 5.58, 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,12'R)-12'-(2-tert-butylsulfonylethyl)-7-chloro-7'-hydroxy-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 162455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).