(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one

C23H39NO3 — CID 124674987

IUPAC(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[C@H](O)[C@@H](N)CO
InChIInChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(27)21(24)20-25/h6-7,9-10,12-13,15-16,21,23,25,27H,2-5,8,11,14,17-20,24H2,1H3/b7-6-,10-9-,13-12-,16-15-/t21-,23+/m0/s1
InChIKeyCTRJAGWPSCACGW-VLBAZDKSSA-N
MW377.57 g/mol
LogP4.38
Rot. Bonds17

About (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one

(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one (PubChem CID 124674987) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one.

Molecular Properties

Compound Name(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one
PubChem CID124674987
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[C@H](O)[C@@H](N)CO
InChIInChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(27)21(24)20-25/h6-7,9-10,12-13,15-16,21,23,25,27H,2-5,8,11,14,17-20,24H2,1H3/b7-6-,10-9-,13-12-,16-15-/t21-,23+/m0/s1
InChIKeyCTRJAGWPSCACGW-VLBAZDKSSA-N
XLogP4.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173372072
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(7Z,10Z,13Z,16Z)-2-(2-aminoethyl)-3-oxodocosa-7,10,13,16-tetraenoic acid
CID 138403062
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 175410541
S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate
CID 90797509
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one?
The IUPAC name of (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one (CID 124674987) is (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one.
What is the SMILES notation for (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one?
The canonical SMILES for (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[C@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one?
The InChIKey is CTRJAGWPSCACGW-VLBAZDKSSA-N. The full InChI is InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(27)21(24)20-25/h6-7,9-10,12-13,15-16,21,23,25,27H,2-5,8,11,14,17-20,24H2,1H3/b7-6-,10-9-,13-12-,16-15-/t21-,23+/m0/s1.
What are the key properties of (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one?
(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one has a molecular weight of 377.57 g/mol, XLogP of 4.38, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one is sourced from PubChem (CID 124674987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).