(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one

C20H39NO3 — CID 154364345

IUPAC(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)C(O)C(C)=O
InChIInChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)19(21)20(24)17(2)22/h15-16,18-20,23-24H,3-14,21H2,1-2H3/t18-,19-,20?/m1/s1
InChIKeyVAUPHDNKIOCTJR-LEAGNCFPSA-N
MW341.54 g/mol
LogP3.88
Rot. Bonds16

About (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one

(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one (PubChem CID 154364345) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one.

Molecular Properties

Compound Name(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one
PubChem CID154364345
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)C(O)C(C)=O
InChIInChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)19(21)20(24)17(2)22/h15-16,18-20,23-24H,3-14,21H2,1-2H3/t18-,19-,20?/m1/s1
InChIKeyVAUPHDNKIOCTJR-LEAGNCFPSA-N
XLogP3.88
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.88
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

(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
(14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one
CID 167313659
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
CID 139024678
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
undec-3-en-2-ol
CID 174515693
[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
CID 22406525
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one?
The IUPAC name of (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one (CID 154364345) is (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one.
What is the SMILES notation for (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one?
The canonical SMILES for (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one is CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)C(O)C(C)=O.
What is the InChIKey of (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one?
The InChIKey is VAUPHDNKIOCTJR-LEAGNCFPSA-N. The full InChI is InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)19(21)20(24)17(2)22/h15-16,18-20,23-24H,3-14,21H2,1-2H3/t18-,19-,20?/m1/s1.
What are the key properties of (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one?
(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one has a molecular weight of 341.54 g/mol, XLogP of 3.88, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one is sourced from PubChem (CID 154364345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).