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

C34H44FNO5 — CID 110144841

IUPACtert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
SMILESCC(C)=CCC[C@@]1(C)Oc2c(OCc3cccc(F)c3)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21
InChIInChI=1S/C34H44FNO5/c1-22(2)10-9-16-34(6)27-19-24-20-36(32(37)41-33(3,4)5)17-15-28(24)39-30(27)26-13-8-14-29(31(26)40-34)38-21-23-11-7-12-25(35)18-23/h7-8,10-14,18,24,27-28,30H,9,15-17,19-21H2,1-6H3/t24-,27-,28-,30+,34+/m0/s1
InChIKeyKHGUJOUNCMTOGI-PHZFXLFBSA-N
MW565.73 g/mol
LogP8.01
Rot. Bonds6

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

tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate (PubChem CID 110144841) has the molecular formula C34H44FNO5 and a molecular weight of 565.73 g/mol. Its IUPAC name is tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-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,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
PubChem CID110144841
Molecular FormulaC34H44FNO5
Molecular Weight565.73 g/mol
Exact Mass565.32
IUPAC Nametert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
SMILESCC(C)=CCC[C@@]1(C)Oc2c(OCc3cccc(F)c3)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21
InChIInChI=1S/C34H44FNO5/c1-22(2)10-9-16-34(6)27-19-24-20-36(32(37)41-33(3,4)5)17-15-28(24)39-30(27)26-13-8-14-29(31(26)40-34)38-21-23-11-7-12-25(35)18-23/h7-8,10-14,18,24,27-28,30H,9,15-17,19-21H2,1-6H3/t24-,27-,28-,30+,34+/m0/s1
InChIKeyKHGUJOUNCMTOGI-PHZFXLFBSA-N
XLogP8.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-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,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate (CID 110144841) is tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-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,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-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,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate is CC(C)=CCC[C@@]1(C)Oc2c(OCc3cccc(F)c3)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21.
What is the InChIKey of tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The InChIKey is KHGUJOUNCMTOGI-PHZFXLFBSA-N. The full InChI is InChI=1S/C34H44FNO5/c1-22(2)10-9-16-34(6)27-19-24-20-36(32(37)41-33(3,4)5)17-15-28(24)39-30(27)26-13-8-14-29(31(26)40-34)38-21-23-11-7-12-25(35)18-23/h7-8,10-14,18,24,27-28,30H,9,15-17,19-21H2,1-6H3/t24-,27-,28-,30+,34+/m0/s1.
What are the key properties of tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-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 565.73 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-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 110144841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).