(6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol

C37H44F2N4O4SSi — CID 170726786

About (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol

(6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (PubChem CID 170726786) has the molecular formula C37H44F2N4O4SSi and a molecular weight of 706.93 g/mol. Its IUPAC name is (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

Molecular Properties

• Compound Name: (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
• PubChem CID: 170726786
• Molecular Formula: C37H44F2N4O4SSi
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.28
• IUPAC Name: (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
• SMILES: COCOc1cc(-c2nc3c4c(nc(SC)nc4c2F)N2CCC[C@@H](O)[C@H]2CO3)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C37H44F2N4O4SSi/c1-20(2)49(21(3)4,22(5)6)15-13-25-27(38)12-11-23-16-24(47-19-45-7)17-26(30(23)25)33-32(39)34-31-35(42-37(41-34)48-8)43-14-9-10-29(44)28(43)18-46-36(31)40-33/h11-12,16-17,20-22,28-29,44H,9-10,14,18-19H2,1-8H3/t28-,29-/m1/s1
• InChIKey: CYBWFLGGLUMKLM-FQLXRVMXSA-N
• XLogP: 8.12
• TPSA: 89.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

The IUPAC name of (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (CID 170726786) is (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

What is the SMILES notation for (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

The canonical SMILES for (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is COCOc1cc(-c2nc3c4c(nc(SC)nc4c2F)N2CCC[C@@H](O)[C@H]2CO3)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

The InChIKey is CYBWFLGGLUMKLM-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H44F2N4O4SSi/c1-20(2)49(21(3)4,22(5)6)15-13-25-27(38)12-11-23-16-24(47-19-45-7)17-26(30(23)25)33-32(39)34-31-35(42-37(41-34)48-8)43-14-9-10-29(44)28(43)18-46-36(31)40-33/h11-12,16-17,20-22,28-29,44H,9-10,14,18-19H2,1-8H3/t28-,29-/m1/s1.

What are the key properties of (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

(6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol has a molecular weight of 706.93 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is sourced from PubChem (CID 170726786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).