[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate

C28H42FNO2 — CID 139492248

IUPAC[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate
SMILESCCCCCCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCC[C@H]3CC3(C2)[C@@H]1N
InChIInChI=1S/C28H42FNO2/c1-5-6-7-8-10-13-26(2,3)25(31)32-20-15-22-21(23(29)16-20)18-28-17-19(28)12-9-11-14-27(22,4)24(28)30/h15-16,19,24H,5-14,17-18,30H2,1-4H3/t19-,24+,27+,28?/m0/s1
InChIKeyDIKJYGRJEWPRFP-GYBWHUHGSA-N
MW443.65 g/mol
LogP6.84
Rot. Bonds8

About [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate

[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate (PubChem CID 139492248) has the molecular formula C28H42FNO2 and a molecular weight of 443.65 g/mol. Its IUPAC name is [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate.

Molecular Properties

Compound Name[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate
PubChem CID139492248
Molecular FormulaC28H42FNO2
Molecular Weight443.65 g/mol
Exact Mass443.32
IUPAC Name[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate
SMILESCCCCCCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCC[C@H]3CC3(C2)[C@@H]1N
InChIInChI=1S/C28H42FNO2/c1-5-6-7-8-10-13-26(2,3)25(31)32-20-15-22-21(23(29)16-20)18-28-17-19(28)12-9-11-14-27(22,4)24(28)30/h15-16,19,24H,5-14,17-18,30H2,1-4H3/t19-,24+,27+,28?/m0/s1
InChIKeyDIKJYGRJEWPRFP-GYBWHUHGSA-N
XLogP6.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 56.84
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'}

Analyze [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate?
The IUPAC name of [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate (CID 139492248) is [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate.
What is the SMILES notation for [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate?
The canonical SMILES for [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate is CCCCCCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCC[C@H]3CC3(C2)[C@@H]1N.
What is the InChIKey of [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate?
The InChIKey is DIKJYGRJEWPRFP-GYBWHUHGSA-N. The full InChI is InChI=1S/C28H42FNO2/c1-5-6-7-8-10-13-26(2,3)25(31)32-20-15-22-21(23(29)16-20)18-28-17-19(28)12-9-11-14-27(22,4)24(28)30/h15-16,19,24H,5-14,17-18,30H2,1-4H3/t19-,24+,27+,28?/m0/s1.
What are the key properties of [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate?
[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate has a molecular weight of 443.65 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 2,2-dimethylnonanoate is sourced from PubChem (CID 139492248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).