(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol

C23H40N6O11 — CID 11296121

IUPAC(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C23H40N6O11/c1-2-3-4-5-6-7-8-35-23-19(34)20(40-22-16(27-29-25)18(33)13(10-31)38-22)14(39-23)11-36-21-15(26-28-24)17(32)12(9-30)37-21/h12-23,30-34H,2-11H2,1H3/t12-,13-,14-,15+,16+,17-,18-,19+,20-,21+,22-,23+/m1/s1
InChIKeyPNKDLTQCOAASNB-ZJMRQELRSA-N
MW576.60 g/mol
LogP0.37
Rot. Bonds17

About (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 11296121) has the molecular formula C23H40N6O11 and a molecular weight of 576.60 g/mol. Its IUPAC name is (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID11296121
Molecular FormulaC23H40N6O11
Molecular Weight576.60 g/mol
Exact Mass576.28
IUPAC Name(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C23H40N6O11/c1-2-3-4-5-6-7-8-35-23-19(34)20(40-22-16(27-29-25)18(33)13(10-31)38-22)14(39-23)11-36-21-15(26-28-24)17(32)12(9-30)37-21/h12-23,30-34H,2-11H2,1H3/t12-,13-,14-,15+,16+,17-,18-,19+,20-,21+,22-,23+/m1/s1
InChIKeyPNKDLTQCOAASNB-ZJMRQELRSA-N
XLogP0.37
TPSA254.05 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

Analyze (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11672619
(2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 11455703
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71598526
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,4S,5S)-2-[(3S,4R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731036
(2R,3R,4R,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046561

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol (CID 11296121) is (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol is CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PNKDLTQCOAASNB-ZJMRQELRSA-N. The full InChI is InChI=1S/C23H40N6O11/c1-2-3-4-5-6-7-8-35-23-19(34)20(40-22-16(27-29-25)18(33)13(10-31)38-22)14(39-23)11-36-21-15(26-28-24)17(32)12(9-30)37-21/h12-23,30-34H,2-11H2,1H3/t12-,13-,14-,15+,16+,17-,18-,19+,20-,21+,22-,23+/m1/s1.
What are the key properties of (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 576.60 g/mol, XLogP of 0.37, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 11296121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).