(3'R,4S,6'R,7'S,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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

C39H55ClN2O6SSi — CID 162455566

About (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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 162455566) has the molecular formula C39H55ClN2O6SSi and a molecular weight of 743.48 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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: 162455566
• Molecular Formula: C39H55ClN2O6SSi
• Molecular Weight: 743.48 g/mol
• Exact Mass: 742.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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: C[C@@H]1C[C@@H](CCO[Si](C)(C)C(C)(C)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/C39H55ClN2O6SSi/c1-26-20-27(17-19-48-50(5,6)38(2,3)4)9-15-35(43)32-13-10-30(32)23-42-24-39(18-7-8-28-21-31(40)12-14-33(28)39)25-47-36-16-11-29(22-34(36)42)37(44)41-49(26,45)46/h9,11-12,14-16,21-22,26-27,30,32,35,43H,7-8,10,13,17-20,23-25H2,1-6H3,(H,41,44)/b15-9-/t26-,27-,30+,32-,35+,39+/m1/s1
• InChIKey: FBHSWOVDYNOABJ-OWWLECSYSA-N
• XLogP: 7.64
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.48
LogP ≤ 5	7.64
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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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 162455566) is (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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 C[C@@H]1C[C@@H](CCO[Si](C)(C)C(C)(C)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,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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 FBHSWOVDYNOABJ-OWWLECSYSA-N. The full InChI is InChI=1S/C39H55ClN2O6SSi/c1-26-20-27(17-19-48-50(5,6)38(2,3)4)9-15-35(43)32-13-10-30(32)23-42-24-39(18-7-8-28-21-31(40)12-14-33(28)39)25-47-36-16-11-29(22-34(36)42)37(44)41-49(26,45)46/h9,11-12,14-16,21-22,26-27,30,32,35,43H,7-8,10,13,17-20,23-25H2,1-6H3,(H,41,44)/b15-9-/t26-,27-,30+,32-,35+,39+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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 743.48 g/mol, XLogP of 7.64, 4 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,10'R,12'R)-10'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-chloro-7'-hydroxy-12'-methyl-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 162455566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).