(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol

C24H48N4O7 — CID 50940543

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(29)20(30)17(25)16-34-24-23(33)22(32)21(31)19(35-24)15-27-28-26/h17-24,29-33H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1
InChIKeyRTMRKXHWHYQCJK-MKQNOXKVSA-N
MW504.67 g/mol
LogP2.26
Rot. Bonds20

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol (PubChem CID 50940543) has the molecular formula C24H48N4O7 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol
PubChem CID50940543
Molecular FormulaC24H48N4O7
Molecular Weight504.67 g/mol
Exact Mass504.35
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(29)20(30)17(25)16-34-24-23(33)22(32)21(31)19(35-24)15-27-28-26/h17-24,29-33H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1
InChIKeyRTMRKXHWHYQCJK-MKQNOXKVSA-N
XLogP2.26
TPSA194.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10837823
[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
CID 164829615
(3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol
CID 130187895
2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70875683
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-azidododecoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101263304
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol
CID 130187897
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxyheptacosanamide
CID 138190526
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexacosanamide
CID 164796599
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 56615789

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol (CID 50940543) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol?
The InChIKey is RTMRKXHWHYQCJK-MKQNOXKVSA-N. The full InChI is InChI=1S/C24H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(29)20(30)17(25)16-34-24-23(33)22(32)21(31)19(35-24)15-27-28-26/h17-24,29-33H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol has a molecular weight of 504.67 g/mol, XLogP of 2.26, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol is sourced from PubChem (CID 50940543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).