(2S)-2-aminohenicos-12-ene-1,3-diol

C21H43NO2 — CID 123355710

IUPAC(2S)-2-aminohenicos-12-ene-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCC(O)[C@@H](N)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(22)19-23/h9-10,20-21,23-24H,2-8,11-19,22H2,1H3/t20-,21?/m0/s1
InChIKeyYFBCBDMREGUUQT-BGERDNNASA-N
MW341.58 g/mol
LogP5.09
Rot. Bonds18

About (2S)-2-aminohenicos-12-ene-1,3-diol

(2S)-2-aminohenicos-12-ene-1,3-diol (PubChem CID 123355710) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is (2S)-2-aminohenicos-12-ene-1,3-diol.

Molecular Properties

Compound Name(2S)-2-aminohenicos-12-ene-1,3-diol
PubChem CID123355710
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name(2S)-2-aminohenicos-12-ene-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCC(O)[C@@H](N)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(22)19-23/h9-10,20-21,23-24H,2-8,11-19,22H2,1H3/t20-,21?/m0/s1
InChIKeyYFBCBDMREGUUQT-BGERDNNASA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Sphingosine
CID 5280335
(E)-2-aminooctadec-4-ene-1,3-diol
CID 5353955
cis-Sphingosine
CID 6604741
C17 Sphingosine
CID 5283557
2-Aminooctadec-4-ene-1,3-diol
CID 1104
Npc317836
CID 46878424
(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol
CID 5326412
Sphingadienine
CID 42608343
Halaminol A
CID 10059639
Clavaminol B
CID 44424869
Xetoaminol A
CID 14756402
Leucettamol A
CID 9984898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohenicos-12-ene-1,3-diol?
The IUPAC name of (2S)-2-aminohenicos-12-ene-1,3-diol (CID 123355710) is (2S)-2-aminohenicos-12-ene-1,3-diol.
What is the SMILES notation for (2S)-2-aminohenicos-12-ene-1,3-diol?
The canonical SMILES for (2S)-2-aminohenicos-12-ene-1,3-diol is CCCCCCCCC=CCCCCCCCCC(O)[C@@H](N)CO.
What is the InChIKey of (2S)-2-aminohenicos-12-ene-1,3-diol?
The InChIKey is YFBCBDMREGUUQT-BGERDNNASA-N. The full InChI is InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(22)19-23/h9-10,20-21,23-24H,2-8,11-19,22H2,1H3/t20-,21?/m0/s1.
What are the key properties of (2S)-2-aminohenicos-12-ene-1,3-diol?
(2S)-2-aminohenicos-12-ene-1,3-diol has a molecular weight of 341.58 g/mol, XLogP of 5.09, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminohenicos-12-ene-1,3-diol is sourced from PubChem (CID 123355710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).