[(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate

C27H42FNO2 — CID 139492250

IUPAC[(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C27H42FNO2/c1-3-4-5-6-7-8-12-15-25(30)31-21-18-23-22(24(28)19-21)17-20-14-11-9-10-13-16-27(23,2)26(20)29/h18-20,26H,3-17,29H2,1-2H3/t20-,26-,27+/m0/s1
InChIKeyFQVYPNQQRNVNEI-SQMFLSJESA-N
MW431.64 g/mol
LogP6.98
Rot. Bonds9

About [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate

[(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate (PubChem CID 139492250) has the molecular formula C27H42FNO2 and a molecular weight of 431.64 g/mol. Its IUPAC name is [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate.

Molecular Properties

Compound Name[(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate
PubChem CID139492250
Molecular FormulaC27H42FNO2
Molecular Weight431.64 g/mol
Exact Mass431.32
IUPAC Name[(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C27H42FNO2/c1-3-4-5-6-7-8-12-15-25(30)31-21-18-23-22(24(28)19-21)17-20-14-11-9-10-13-16-27(23,2)26(20)29/h18-20,26H,3-17,29H2,1-2H3/t20-,26-,27+/m0/s1
InChIKeyFQVYPNQQRNVNEI-SQMFLSJESA-N
XLogP6.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate?
The IUPAC name of [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate (CID 139492250) is [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate.
What is the SMILES notation for [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate?
The canonical SMILES for [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate is CCCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate?
The InChIKey is FQVYPNQQRNVNEI-SQMFLSJESA-N. The full InChI is InChI=1S/C27H42FNO2/c1-3-4-5-6-7-8-12-15-25(30)31-21-18-23-22(24(28)19-21)17-20-14-11-9-10-13-16-27(23,2)26(20)29/h18-20,26H,3-17,29H2,1-2H3/t20-,26-,27+/m0/s1.
What are the key properties of [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate?
[(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate has a molecular weight of 431.64 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,16S)-16-amino-6-fluoro-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] decanoate is sourced from PubChem (CID 139492250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).