tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate

C38H50FNO10 — CID 59466776

IUPACtert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate
SMILESCOCOc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C38H50FNO10/c1-23-18-29(39)33(45-21-25-14-16-28(44-10)17-15-25)34-30(48-38(6,7)49-34)13-11-12-26-19-27(40(8)36(42)50-37(3,4)5)20-31(46-22-43-9)32(26)35(41)47-24(23)2/h11-12,14-20,23-24,30,33-34H,13,21-22H2,1-10H3/b12-11+,29-18+/t23-,24+,30+,33-,34+/m1/s1
InChIKeyHXUDICBHVYJKKC-WMBOWQCWSA-N
MW699.81 g/mol
LogP7.61
Rot. Bonds8

About tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate

tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate (PubChem CID 59466776) has the molecular formula C38H50FNO10 and a molecular weight of 699.81 g/mol. Its IUPAC name is tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate
PubChem CID59466776
Molecular FormulaC38H50FNO10
Molecular Weight699.81 g/mol
Exact Mass699.34
IUPAC Nametert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate
SMILESCOCOc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C38H50FNO10/c1-23-18-29(39)33(45-21-25-14-16-28(44-10)17-15-25)34-30(48-38(6,7)49-34)13-11-12-26-19-27(40(8)36(42)50-37(3,4)5)20-31(46-22-43-9)32(26)35(41)47-24(23)2/h11-12,14-20,23-24,30,33-34H,13,21-22H2,1-10H3/b12-11+,29-18+/t23-,24+,30+,33-,34+/m1/s1
InChIKeyHXUDICBHVYJKKC-WMBOWQCWSA-N
XLogP7.61
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate (CID 59466776) is tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate is COCOc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.
What is the InChIKey of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate?
The InChIKey is HXUDICBHVYJKKC-WMBOWQCWSA-N. The full InChI is InChI=1S/C38H50FNO10/c1-23-18-29(39)33(45-21-25-14-16-28(44-10)17-15-25)34-30(48-38(6,7)49-34)13-11-12-26-19-27(40(8)36(42)50-37(3,4)5)20-31(46-22-43-9)32(26)35(41)47-24(23)2/h11-12,14-20,23-24,30,33-34H,13,21-22H2,1-10H3/b12-11+,29-18+/t23-,24+,30+,33-,34+/m1/s1.
What are the key properties of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate?
tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate has a molecular weight of 699.81 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-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]-N-methylcarbamate is sourced from PubChem (CID 59466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).