(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid

C24H45NO7 — CID 142553475

IUPAC(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCC=CNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(30)21(28)19(26)20(27)22(29)24(31)32/h17-22,26-29H,2-16H2,1H3,(H,25,30)(H,31,32)/t19-,20-,21+,22-/m1/s1
InChIKeyDZKYMTSQNJTDTP-YUMYIRISSA-N
MW459.62 g/mol
LogP3.02
Rot. Bonds21

About (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid

(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid (PubChem CID 142553475) has the molecular formula C24H45NO7 and a molecular weight of 459.62 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid
PubChem CID142553475
Molecular FormulaC24H45NO7
Molecular Weight459.62 g/mol
Exact Mass459.32
IUPAC Name(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCC=CNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(30)21(28)19(26)20(27)22(29)24(31)32/h17-22,26-29H,2-16H2,1H3,(H,25,30)(H,31,32)/t19-,20-,21+,22-/m1/s1
InChIKeyDZKYMTSQNJTDTP-YUMYIRISSA-N
XLogP3.02
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid with MolForge

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Related Compounds

(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 138523327
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
N-[(E)-dec-1-enyl]acetamide
CID 87894534
N,N'-bis[(E)-dodec-1-enyl]hexanediamide
CID 101279984
(2S)-2-(oct-1-enylamino)propanoic acid
CID 140766840
(2S)-2-(hept-1-enylamino)propanoic acid
CID 142450013
N-dec-1-enylprop-2-enamide
CID 90744520
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-methyl-N-undec-1-enylprop-2-enamide
CID 91243426
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid?
The IUPAC name of (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid (CID 142553475) is (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid.
What is the SMILES notation for (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid?
The canonical SMILES for (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid is CCCCCCCCCCCCCCCCC=CNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid?
The InChIKey is DZKYMTSQNJTDTP-YUMYIRISSA-N. The full InChI is InChI=1S/C24H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(30)21(28)19(26)20(27)22(29)24(31)32/h17-22,26-29H,2-16H2,1H3,(H,25,30)(H,31,32)/t19-,20-,21+,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid?
(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid has a molecular weight of 459.62 g/mol, XLogP of 3.02, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid is sourced from PubChem (CID 142553475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).