(3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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

C47H55ClN2O6SSi — CID 167351397

About (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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 167351397) has the molecular formula C47H55ClN2O6SSi and a molecular weight of 839.57 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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: 167351397
• Molecular Formula: C47H55ClN2O6SSi
• Molecular Weight: 839.57 g/mol
• Exact Mass: 838.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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)[Si](OC[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H55ClN2O6SSi/c1-46(2,3)58(38-14-6-4-7-15-38,39-16-8-5-9-17-39)56-29-33-12-10-18-43(51)40-22-19-36(40)28-50-31-47(25-11-13-34-26-37(48)21-23-41(34)47)32-55-44-24-20-35(27-42(44)50)45(52)49-57(53,54)30-33/h4-10,14-18,20-21,23-24,26-27,33,36,40,43,51H,11-13,19,22,25,28-32H2,1-3H3,(H,49,52)/b18-10-/t33-,36-,40+,43-,47-/m0/s1
• InChIKey: AYNVVRBVXGSPKE-YBXLCYCTSA-N
• XLogP: 7.41
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.57
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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 167351397) is (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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)[Si](OC[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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 AYNVVRBVXGSPKE-YBXLCYCTSA-N. The full InChI is InChI=1S/C47H55ClN2O6SSi/c1-46(2,3)58(38-14-6-4-7-15-38,39-16-8-5-9-17-39)56-29-33-12-10-18-43(51)40-22-19-36(40)28-50-31-47(25-11-13-34-26-37(48)21-23-41(34)47)32-55-44-24-20-35(27-42(44)50)45(52)49-57(53,54)30-33/h4-10,14-18,20-21,23-24,26-27,33,36,40,43,51H,11-13,19,22,25,28-32H2,1-3H3,(H,49,52)/b18-10-/t33-,36-,40+,43-,47-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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 839.57 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'S)-11'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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 167351397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).