tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C50H64F2N6O6Si — CID 171595508

About tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 171595508) has the molecular formula C50H64F2N6O6Si and a molecular weight of 911.18 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 171595508
• Molecular Formula: C50H64F2N6O6Si
• Molecular Weight: 911.18 g/mol
• Exact Mass: 910.46
• IUPAC Name: tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: COCOc1cc(-c2nc3c4c(nc(OCC5CCC6CCCN65)nc4c2F)N2C[C@H]4CC[C@@H]([C@H]2CO3)N4C(=O)OC(C)(C)C)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C50H64F2N6O6Si/c1-28(2)65(29(3)4,30(5)6)21-19-36-38(51)17-13-31-22-35(63-27-60-10)23-37(41(31)36)44-43(52)45-42-46(55-48(54-45)62-25-34-15-14-32-12-11-20-56(32)34)57-24-33-16-18-39(40(57)26-61-47(42)53-44)58(33)49(59)64-50(7,8)9/h13,17,22-23,28-30,32-34,39-40H,11-12,14-16,18,20,24-27H2,1-10H3/t32?,33-,34?,39+,40-/m1/s1
• InChIKey: TXIVVGZGYQNNNB-VOKCFRSTSA-N
• XLogP: 10.03
• TPSA: 111.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.18
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 171595508) is tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is COCOc1cc(-c2nc3c4c(nc(OCC5CCC6CCCN65)nc4c2F)N2C[C@H]4CC[C@@H]([C@H]2CO3)N4C(=O)OC(C)(C)C)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is TXIVVGZGYQNNNB-VOKCFRSTSA-N. The full InChI is InChI=1S/C50H64F2N6O6Si/c1-28(2)65(29(3)4,30(5)6)21-19-36-38(51)17-13-31-22-35(63-27-60-10)23-37(41(31)36)44-43(52)45-42-46(55-48(54-45)62-25-34-15-14-32-12-11-20-56(32)34)57-24-33-16-18-39(40(57)26-61-47(42)53-44)58(33)49(59)64-50(7,8)9/h13,17,22-23,28-30,32-34,39-40H,11-12,14-16,18,20,24-27H2,1-10H3/t32?,33-,34?,39+,40-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 911.18 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 171595508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).