2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C39H79NO9 — CID 70875683

IUPAC2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCOCN[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCC
InChIInChI=1S/C39H79NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-47-31-40-32(35(43)33(42)27-25-6-4-2)30-48-39-38(46)37(45)36(44)34(29-41)49-39/h32-46H,3-31H2,1-2H3/t32-,33+,34?,35-,36?,37?,38?,39?/m0/s1
InChIKeyWYUKCOLTRHIZLF-ALUKNEGISA-N
MW706.06 g/mol
LogP6.25
Rot. Bonds35

About 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70875683) has the molecular formula C39H79NO9 and a molecular weight of 706.06 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70875683
Molecular FormulaC39H79NO9
Molecular Weight706.06 g/mol
Exact Mass705.58
IUPAC Name2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCOCN[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCC
InChIInChI=1S/C39H79NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-47-31-40-32(35(43)33(42)27-25-6-4-2)30-48-39-38(46)37(45)36(44)34(29-41)49-39/h32-46H,3-31H2,1-2H3/t32-,33+,34?,35-,36?,37?,38?,39?/m0/s1
InChIKeyWYUKCOLTRHIZLF-ALUKNEGISA-N
XLogP6.25
TPSA161.10 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.06
LogP ≤ 56.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59908136
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxypentatriacontanamide
CID 138241159
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetratriacontanamide
CID 138211936
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]heptanamide
CID 59426749
N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 67653475
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide
CID 138179094
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyhexacosanamide
CID 138244047
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxynonacosanamide
CID 138150159
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide
CID 138279339
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
CID 74391743
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxytetracosanamide
CID 67802792
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxydocosanamide
CID 163111885

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70875683) is 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCCCCCCOCN[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCC.
What is the InChIKey of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WYUKCOLTRHIZLF-ALUKNEGISA-N. The full InChI is InChI=1S/C39H79NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-47-31-40-32(35(43)33(42)27-25-6-4-2)30-48-39-38(46)37(45)36(44)34(29-41)49-39/h32-46H,3-31H2,1-2H3/t32-,33+,34?,35-,36?,37?,38?,39?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 706.06 g/mol, XLogP of 6.25, 35 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70875683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).