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

C30H42FNO7 — CID 58304587

IUPACtert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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](C)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C30H42FNO7/c1-10-32(28(35)39-29(5,6)7)21-15-20-12-11-13-24-26(38-30(8,9)37-24)18(3)22(31)14-17(2)19(4)36-27(34)25(20)23(33)16-21/h11-12,14-19,24,26,33H,10,13H2,1-9H3/b12-11+,22-14+/t17-,18-,19+,24+,26-/m1/s1
InChIKeyCVGTYLAHHAJASF-QHRRCRHRSA-N
MW547.66 g/mol
LogP6.76
Rot. Bonds2

About tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (PubChem CID 58304587) has the molecular formula C30H42FNO7 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
PubChem CID58304587
Molecular FormulaC30H42FNO7
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Nametert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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](C)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C30H42FNO7/c1-10-32(28(35)39-29(5,6)7)21-15-20-12-11-13-24-26(38-30(8,9)37-24)18(3)22(31)14-17(2)19(4)36-27(34)25(20)23(33)16-21/h11-12,14-19,24,26,33H,10,13H2,1-9H3/b12-11+,22-14+/t17-,18-,19+,24+,26-/m1/s1
InChIKeyCVGTYLAHHAJASF-QHRRCRHRSA-N
XLogP6.76
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (CID 58304587) is tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-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](C)/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-18-hydroxy-7,7,10,13,14-pentamethyl-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 CVGTYLAHHAJASF-QHRRCRHRSA-N. The full InChI is InChI=1S/C30H42FNO7/c1-10-32(28(35)39-29(5,6)7)21-15-20-12-11-13-24-26(38-30(8,9)37-24)18(3)22(31)14-17(2)19(4)36-27(34)25(20)23(33)16-21/h11-12,14-19,24,26,33H,10,13H2,1-9H3/b12-11+,22-14+/t17-,18-,19+,24+,26-/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-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-18-hydroxy-7,7,10,13,14-pentamethyl-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 547.66 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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-18-hydroxy-7,7,10,13,14-pentamethyl-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 58304587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).