tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

C29H40FNO8 — CID 59466680

IUPACtert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C29H40FNO8/c1-9-31(27(35)39-28(4,5)6)19-14-18-11-10-12-22-25(38-29(7,8)37-22)24(33)20(30)13-16(2)17(3)36-26(34)23(18)21(32)15-19/h10-11,13-17,22,24-25,32-33H,9,12H2,1-8H3/b11-10+,20-13+/t16-,17+,22+,24-,25+/m1/s1
InChIKeyILGWTXHAKYGJNH-OUNPYHLBSA-N
MW549.64 g/mol
LogP5.49
Rot. Bonds2

About tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (PubChem CID 59466680) has the molecular formula C29H40FNO8 and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
PubChem CID59466680
Molecular FormulaC29H40FNO8
Molecular Weight549.64 g/mol
Exact Mass549.27
IUPAC Nametert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C29H40FNO8/c1-9-31(27(35)39-28(4,5)6)19-14-18-11-10-12-22-25(38-29(7,8)37-22)24(33)20(30)13-16(2)17(3)36-26(34)23(18)21(32)15-19/h10-11,13-17,22,24-25,32-33H,9,12H2,1-8H3/b11-10+,20-13+/t16-,17+,22+,24-,25+/m1/s1
InChIKeyILGWTXHAKYGJNH-OUNPYHLBSA-N
XLogP5.49
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (CID 59466680) is tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate is CCN(C(=O)OC(C)(C)C)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The InChIKey is ILGWTXHAKYGJNH-OUNPYHLBSA-N. The full InChI is InChI=1S/C29H40FNO8/c1-9-31(27(35)39-28(4,5)6)19-14-18-11-10-12-22-25(38-29(7,8)37-22)24(33)20(30)13-16(2)17(3)36-26(34)23(18)21(32)15-19/h10-11,13-17,22,24-25,32-33H,9,12H2,1-8H3/b11-10+,20-13+/t16-,17+,22+,24-,25+/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate has a molecular weight of 549.64 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-10,18-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate is sourced from PubChem (CID 59466680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).