[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate

C23H43NO8 — CID 122203936

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C23H43NO8/c1-4-5-6-7-8-9-10-11-12-13-17(26)24-18(15(2)3)22(30)32-23-21(29)20(28)19(27)16(14-25)31-23/h15-16,18-21,23,25,27-29H,4-14H2,1-3H3,(H,24,26)/t16-,18+,19+,20+,21-,23-/m1/s1
InChIKeyBHYQPIGTSTUXRT-DMYCHJBESA-N
MW461.60 g/mol
LogP1.39
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate (PubChem CID 122203936) has the molecular formula C23H43NO8 and a molecular weight of 461.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate
PubChem CID122203936
Molecular FormulaC23H43NO8
Molecular Weight461.60 g/mol
Exact Mass461.30
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C23H43NO8/c1-4-5-6-7-8-9-10-11-12-13-17(26)24-18(15(2)3)22(30)32-23-21(29)20(28)19(27)16(14-25)31-23/h15-16,18-21,23,25,27-29H,4-14H2,1-3H3,(H,24,26)/t16-,18+,19+,20+,21-,23-/m1/s1
InChIKeyBHYQPIGTSTUXRT-DMYCHJBESA-N
XLogP1.39
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 139634077
N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 141084718
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate
CID 67372598
N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide
CID 101215233
11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
CID 11215914
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide
CID 133017040
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]pentatriacontanamide
CID 138218949
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]hexacosanamide
CID 56661080
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]pentadecanamide
CID 138228471
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]triacontanamide
CID 138163344
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide
CID 133016852

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate (CID 122203936) is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate is CCCCCCCCCCCC(=O)N[C@H](C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate?
The InChIKey is BHYQPIGTSTUXRT-DMYCHJBESA-N. The full InChI is InChI=1S/C23H43NO8/c1-4-5-6-7-8-9-10-11-12-13-17(26)24-18(15(2)3)22(30)32-23-21(29)20(28)19(27)16(14-25)31-23/h15-16,18-21,23,25,27-29H,4-14H2,1-3H3,(H,24,26)/t16-,18+,19+,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate?
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate has a molecular weight of 461.60 g/mol, XLogP of 1.39, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate is sourced from PubChem (CID 122203936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).