(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol

C25H44FNO — CID 89393262

IUPAC(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
SMILESC=C(C)CC/C(=C\CF)CCC(C[C@H](CC)[C@H]1C=C[C@@H]([C@H](C)O)CC1)[C@@H](C)N
InChIInChI=1S/C25H44FNO/c1-6-22(24-13-11-23(12-14-24)20(5)28)17-25(19(4)27)10-9-21(15-16-26)8-7-18(2)3/h11,13,15,19-20,22-25,28H,2,6-10,12,14,16-17,27H2,1,3-5H3/b21-15+/t19-,20+,22+,23-,24+,25?/m1/s1
InChIKeySKZWRUYILPUGLG-LWRCDJOWSA-N
MW393.63 g/mol
LogP6.36
Rot. Bonds13

About (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol

(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol (PubChem CID 89393262) has the molecular formula C25H44FNO and a molecular weight of 393.63 g/mol. Its IUPAC name is (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
PubChem CID89393262
Molecular FormulaC25H44FNO
Molecular Weight393.63 g/mol
Exact Mass393.34
IUPAC Name(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
SMILESC=C(C)CC/C(=C\CF)CCC(C[C@H](CC)[C@H]1C=C[C@@H]([C@H](C)O)CC1)[C@@H](C)N
InChIInChI=1S/C25H44FNO/c1-6-22(24-13-11-23(12-14-24)20(5)28)17-25(19(4)27)10-9-21(15-16-26)8-7-18(2)3/h11,13,15,19-20,22-25,28H,2,6-10,12,14,16-17,27H2,1,3-5H3/b21-15+/t19-,20+,22+,23-,24+,25?/m1/s1
InChIKeySKZWRUYILPUGLG-LWRCDJOWSA-N
XLogP6.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.63
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

Amaminol A
CID 10265530
Aplidiasphingosine
CID 42608352
(3S,4R)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol
CID 10016367
(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 91309229
(1R,5R,6R)-3-(4-aminocyclohexyl)-2-(cyclohexylmethyl)-5-(2-fluoropropan-2-yl)-6-methylcyclohex-3-en-1-ol
CID 89563631
3,9-Diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol
CID 91464035
9-[6-Amino-3-(3-ethyl-2-fluorocyclohexa-2,4-dien-1-yl)-5-(2-methylcyclopropyl)cyclohex-2-en-1-yl]-11-cyclohepta-1,3,6-trien-1-yl-2,10-dimethylundec-10-en-3-ol
CID 123325045
8,16-Octadecadiene-1,3,14-triol, 2-amino-5,9,13,17-tetramethyl-, (2S,3S,5S,8E,13R,14S)-
CID 6440417
(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol
CID 57209083
(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol
CID 59013493
(Z)-1-amino-5-cyclohex-2-en-1-yl-4,6-dimethyloct-6-en-1-ol
CID 67554986
(6E)-9-amino-11-methyl-10-prop-2-enyl-1-[(6S)-2,2,6-trimethylcyclohexyl]tetradeca-6,13-dien-3-ol
CID 68235662

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol?
The IUPAC name of (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol (CID 89393262) is (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol.
What is the SMILES notation for (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol?
The canonical SMILES for (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol is C=C(C)CC/C(=C\CF)CCC(C[C@H](CC)[C@H]1C=C[C@@H]([C@H](C)O)CC1)[C@@H](C)N.
What is the InChIKey of (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol?
The InChIKey is SKZWRUYILPUGLG-LWRCDJOWSA-N. The full InChI is InChI=1S/C25H44FNO/c1-6-22(24-13-11-23(12-14-24)20(5)28)17-25(19(4)27)10-9-21(15-16-26)8-7-18(2)3/h11,13,15,19-20,22-25,28H,2,6-10,12,14,16-17,27H2,1,3-5H3/b21-15+/t19-,20+,22+,23-,24+,25?/m1/s1.
What are the key properties of (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol?
(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol has a molecular weight of 393.63 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol is sourced from PubChem (CID 89393262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).