tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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

C30H42FNO9 — CID 91154229

IUPACtert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C30H42FNO9/c1-17-13-21(31)25(33)26-22(39-30(6,7)40-26)12-10-11-19-14-20(32(8)28(35)41-29(3,4)5)15-23(37-16-36-9)24(19)27(34)38-18(17)2/h10-11,13-15,17-18,22,25-26,33H,12,16H2,1-9H3/t17-,18+,22+,25?,26+/m1/s1
InChIKeyPBVUEQZKPXAICR-BVYNZWOISA-N
MW579.66 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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 91154229) has the molecular formula C30H42FNO9 and a molecular weight of 579.66 g/mol. Its IUPAC name is tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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 CID91154229
Molecular FormulaC30H42FNO9
Molecular Weight579.66 g/mol
Exact Mass579.28
IUPAC Nametert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C30H42FNO9/c1-17-13-21(31)25(33)26-22(39-30(6,7)40-26)12-10-11-19-14-20(32(8)28(35)41-29(3,4)5)15-23(37-16-36-9)24(19)27(34)38-18(17)2/h10-11,13-15,17-18,22,25-26,33H,12,16H2,1-9H3/t17-,18+,22+,25?,26+/m1/s1
InChIKeyPBVUEQZKPXAICR-BVYNZWOISA-N
XLogP5.37
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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 91154229) is tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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 PBVUEQZKPXAICR-BVYNZWOISA-N. The full InChI is InChI=1S/C30H42FNO9/c1-17-13-21(31)25(33)26-22(39-30(6,7)40-26)12-10-11-19-14-20(32(8)28(35)41-29(3,4)5)15-23(37-16-36-9)24(19)27(34)38-18(17)2/h10-11,13-15,17-18,22,25-26,33H,12,16H2,1-9H3/t17-,18+,22+,25?,26+/m1/s1.
What are the key properties of tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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 579.66 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-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 91154229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).