(3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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

C36H50ClN3O5SSi — CID 162094551

About (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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

(3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 162094551) has the molecular formula C36H50ClN3O5SSi and a molecular weight of 700.42 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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: (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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: 162094551
• Molecular Formula: C36H50ClN3O5SSi
• Molecular Weight: 700.42 g/mol
• Exact Mass: 699.29
• IUPAC Name: (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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: C[C@H]1C/C=C/C(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)N1
• InChI: InChI=1S/C36H50ClN3O5SSi/c1-24-9-7-11-32(45-47(5,6)35(2,3)4)29-15-12-27(29)21-40-22-36(18-8-10-25-19-28(37)14-16-30(25)36)23-44-33-17-13-26(20-31(33)40)34(41)39-46(42,43)38-24/h7,11,13-14,16-17,19-20,24,27,29,32,38H,8-10,12,15,18,21-23H2,1-6H3,(H,39,41)/b11-7+/t24-,27-,29+,32?,36-/m0/s1
• InChIKey: ZEBJQAJMFAOXLE-UATMEVOTSA-N
• XLogP: 7.14
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.42
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 162094551) is (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 C[C@H]1C/C=C/C(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)N1.

What is the InChIKey of (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 ZEBJQAJMFAOXLE-UATMEVOTSA-N. The full InChI is InChI=1S/C36H50ClN3O5SSi/c1-24-9-7-11-32(45-47(5,6)35(2,3)4)29-15-12-27(29)21-40-22-36(18-8-10-25-19-28(37)14-16-30(25)36)23-44-33-17-13-26(20-31(33)40)34(41)39-46(42,43)38-24/h7,11,13-14,16-17,19-20,24,27,29,32,38H,8-10,12,15,18,21-23H2,1-6H3,(H,39,41)/b11-7+/t24-,27-,29+,32?,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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?

(3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 700.42 g/mol, XLogP of 7.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,8'E,11'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-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 162094551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).