tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C47H59F2N5O4Si — CID 169315332

About tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169315332) has the molecular formula C47H59F2N5O4Si and a molecular weight of 824.10 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 169315332
• Molecular Formula: C47H59F2N5O4Si
• Molecular Weight: 824.10 g/mol
• Exact Mass: 823.43
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CO)CC6)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3[C@@H](C)C4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C47H59F2N5O4Si/c1-26(2)59(27(3)4,28(5)6)21-18-32-34(48)16-14-30-12-11-13-33(37(30)32)40-39(49)41-38-35(50-40)22-29(7)42-36-17-15-31(54(36)45(56)58-46(8,9)10)23-53(42)43(38)52-44(51-41)57-25-47(24-55)19-20-47/h11-14,16,26-29,31,36,42,55H,15,17,19-20,22-25H2,1-10H3/t29-,31+,36-,42-/m0/s1
• InChIKey: RGKLYKVEZDFHIY-VWBKCOQDSA-N
• XLogP: 9.99
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.10
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169315332) is tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CO)CC6)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3[C@@H](C)C4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is RGKLYKVEZDFHIY-VWBKCOQDSA-N. The full InChI is InChI=1S/C47H59F2N5O4Si/c1-26(2)59(27(3)4,28(5)6)21-18-32-34(48)16-14-30-12-11-13-33(37(30)32)40-39(49)41-38-35(50-40)22-29(7)42-36-17-15-31(54(36)45(56)58-46(8,9)10)23-53(42)43(38)52-44(51-41)57-25-47(24-55)19-20-47/h11-14,16,26-29,31,36,42,55H,15,17,19-20,22-25H2,1-10H3/t29-,31+,36-,42-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 824.10 g/mol, XLogP of 9.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169315332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).