tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate

C31H46ClFN4O5Si — CID 178163990

About tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate (PubChem CID 178163990) has the molecular formula C31H46ClFN4O5Si and a molecular weight of 637.27 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
• PubChem CID: 178163990
• Molecular Formula: C31H46ClFN4O5Si
• Molecular Weight: 637.27 g/mol
• Exact Mass: 636.29
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
• SMILES: Cc1c(C(O)CO[Si](C)(C)C(C)(C)C)nc2c3c(nc(Cl)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C)(CN21)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H46ClFN4O5Si/c1-16-20-21-26(34-23(16)19(38)14-40-43(10,11)30(6,7)8)36-15-31(9)13-12-18(37(31)28(39)42-29(3,4)5)24(36)17(2)41-27(21)35-25(32)22(20)33/h17-19,24,38H,12-15H2,1-11H3/t17-,18-,19?,24+,31+/m0/s1
• InChIKey: FQWSIVSLYOHARW-GUDGWEDGSA-N
• XLogP: 6.91
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.27
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate (CID 178163990) is tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate is Cc1c(C(O)CO[Si](C)(C)C(C)(C)C)nc2c3c(nc(Cl)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C)(CN21)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The InChIKey is FQWSIVSLYOHARW-GUDGWEDGSA-N. The full InChI is InChI=1S/C31H46ClFN4O5Si/c1-16-20-21-26(34-23(16)19(38)14-40-43(10,11)30(6,7)8)36-15-31(9)13-12-18(37(31)28(39)42-29(3,4)5)24(36)17(2)41-27(21)35-25(32)22(20)33/h17-19,24,38H,12-15H2,1-11H3/t17-,18-,19?,24+,31+/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate has a molecular weight of 637.27 g/mol, XLogP of 6.91, 4 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)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate is sourced from PubChem (CID 178163990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).