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

C29H38FNO8 — CID 123226825

IUPACtert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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=CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(F)=C[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C29H38FNO8/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/h10-11,13-17,22,25,32H,9,12H2,1-8H3/t16-,17+,22+,25+/m1/s1
InChIKeyVXNJNHTZRZBSNK-RZIZEHHRSA-N
MW547.62 g/mol
LogP5.69
Rot. Bonds2

About tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (PubChem CID 123226825) has the molecular formula C29H38FNO8 and a molecular weight of 547.62 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
PubChem CID123226825
Molecular FormulaC29H38FNO8
Molecular Weight547.62 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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=CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(F)=C[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C29H38FNO8/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/h10-11,13-17,22,25,32H,9,12H2,1-8H3/t16-,17+,22+,25+/m1/s1
InChIKeyVXNJNHTZRZBSNK-RZIZEHHRSA-N
XLogP5.69
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (CID 123226825) is tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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=CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(F)=C[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The InChIKey is VXNJNHTZRZBSNK-RZIZEHHRSA-N. The full InChI is InChI=1S/C29H38FNO8/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/h10-11,13-17,22,25,32H,9,12H2,1-8H3/t16-,17+,22+,25+/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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 547.62 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-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 123226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).