(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol

C50H100N2O9 — CID 10876661

IUPAC(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCN(C)C[C@H]1O[C@H](O[C@H]2O[C@H](CN(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C50H100N2O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)39-41-43(53)45(55)47(57)49(59-41)61-50-48(58)46(56)44(54)42(60-50)40-52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-50,53-58H,5-40H2,1-4H3/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1
InChIKeyXUJBKFFLTYKTKX-OBXPKUPVSA-N
MW873.35 g/mol
LogP9.00
Rot. Bonds40

About (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 10876661) has the molecular formula C50H100N2O9 and a molecular weight of 873.35 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID10876661
Molecular FormulaC50H100N2O9
Molecular Weight873.35 g/mol
Exact Mass872.74
IUPAC Name(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCN(C)C[C@H]1O[C@H](O[C@H]2O[C@H](CN(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C50H100N2O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)39-41-43(53)45(55)47(57)49(59-41)61-50-48(58)46(56)44(54)42(60-50)40-52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-50,53-58H,5-40H2,1-4H3/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1
InChIKeyXUJBKFFLTYKTKX-OBXPKUPVSA-N
XLogP9.00
TPSA155.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500873.35
LogP ≤ 59.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol (CID 10876661) is (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCN(C)C[C@H]1O[C@H](O[C@H]2O[C@H](CN(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is XUJBKFFLTYKTKX-OBXPKUPVSA-N. The full InChI is InChI=1S/C50H100N2O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)39-41-43(53)45(55)47(57)49(59-41)61-50-48(58)46(56)44(54)42(60-50)40-52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-50,53-58H,5-40H2,1-4H3/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 873.35 g/mol, XLogP of 9.00, 40 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 10876661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).