tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate

C28H34FNO5 — CID 110145401

IUPACtert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4O[C@@](C)(Cc4ccc(F)cc4)[C@H]3C[C@@H]2C1
InChIInChI=1S/C28H34FNO5/c1-27(2,3)35-26(32)30-13-12-23-18(16-30)14-21-24(33-23)20-6-5-7-22(31)25(20)34-28(21,4)15-17-8-10-19(29)11-9-17/h5-11,18,21,23-24,31H,12-16H2,1-4H3/t18-,21+,23+,24-,28+/m1/s1
InChIKeyIYVVSTRKZPKAGA-OJWSHTDTSA-N
MW483.58 g/mol
LogP5.63
Rot. Bonds2

About tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate

tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate (PubChem CID 110145401) has the molecular formula C28H34FNO5 and a molecular weight of 483.58 g/mol. Its IUPAC name is tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
PubChem CID110145401
Molecular FormulaC28H34FNO5
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Nametert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4O[C@@](C)(Cc4ccc(F)cc4)[C@H]3C[C@@H]2C1
InChIInChI=1S/C28H34FNO5/c1-27(2,3)35-26(32)30-13-12-23-18(16-30)14-21-24(33-23)20-6-5-7-22(31)25(20)34-28(21,4)15-17-8-10-19(29)11-9-17/h5-11,18,21,23-24,31H,12-16H2,1-4H3/t18-,21+,23+,24-,28+/m1/s1
InChIKeyIYVVSTRKZPKAGA-OJWSHTDTSA-N
XLogP5.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate 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 (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The IUPAC name of tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate (CID 110145401) is tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The canonical SMILES for tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4O[C@@](C)(Cc4ccc(F)cc4)[C@H]3C[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The InChIKey is IYVVSTRKZPKAGA-OJWSHTDTSA-N. The full InChI is InChI=1S/C28H34FNO5/c1-27(2,3)35-26(32)30-13-12-23-18(16-30)14-21-24(33-23)20-6-5-7-22(31)25(20)34-28(21,4)15-17-8-10-19(29)11-9-17/h5-11,18,21,23-24,31H,12-16H2,1-4H3/t18-,21+,23+,24-,28+/m1/s1.
What are the key properties of tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate is sourced from PubChem (CID 110145401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).