(3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one

C37H51ClN2O6SSi — CID 160758273

About (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 160758273) has the molecular formula C37H51ClN2O6SSi and a molecular weight of 715.43 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 160758273
• Molecular Formula: C37H51ClN2O6SSi
• Molecular Weight: 715.43 g/mol
• Exact Mass: 714.29
• IUPAC Name: (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1C/C=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/C37H51ClN2O6SSi/c1-36(2,3)48(4,5)46-22-29-10-6-7-11-33(41)30-15-12-27(30)21-40-23-37(18-8-9-25-19-28(38)14-16-31(25)37)24-45-34-17-13-26(20-32(34)40)35(42)39-47(29,43)44/h6-7,13-14,16-17,19-20,27,29-30,33,41H,8-12,15,18,21-24H2,1-5H3,(H,39,42)/b7-6+/t27-,29-,30+,33-,37-/m0/s1
• InChIKey: KYBUCTCGEXZCGU-FLCMBNJKSA-N
• XLogP: 7.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.43
LogP ≤ 5	7.00
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,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one (CID 160758273) is (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one is CC(C)(C)[Si](C)(C)OC[C@@H]1C/C=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,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is KYBUCTCGEXZCGU-FLCMBNJKSA-N. The full InChI is InChI=1S/C37H51ClN2O6SSi/c1-36(2,3)48(4,5)46-22-29-10-6-7-11-33(41)30-15-12-27(30)21-40-23-37(18-8-9-25-19-28(38)14-16-31(25)37)24-45-34-17-13-26(20-32(34)40)35(42)39-47(29,43)44/h6-7,13-14,16-17,19-20,27,29-30,33,41H,8-12,15,18,21-24H2,1-5H3,(H,39,42)/b7-6+/t27-,29-,30+,33-,37-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 715.43 g/mol, XLogP of 7.00, 3 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,9'E,12'S)-12'-[[tert-butyl(dimethyl)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-9,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 160758273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).