(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

C28H56N2O9 — CID 10907874

IUPAC(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNCCCCCCCC)O)O)O)O)O)O
InChIInChI=1S/C28H56N2O9/c1-3-5-7-9-11-13-15-29-17-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)18-30-16-14-12-10-8-6-4-2/h19-36H,3-18H2,1-2H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyOSUPXEYCVMKINH-QACPWNKNSA-N
MW564.80 g/mol
LogP3.20
Rot. Bonds20

About (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol (PubChem CID 10907874) has the molecular formula C28H56N2O9 and a molecular weight of 564.80 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
PubChem CID10907874
Molecular FormulaC28H56N2O9
Molecular Weight564.80 g/mol
Exact Mass564.40
IUPAC Name(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNCCCCCCCC)O)O)O)O)O)O
InChIInChI=1S/C28H56N2O9/c1-3-5-7-9-11-13-15-29-17-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)18-30-16-14-12-10-8-6-4-2/h19-36H,3-18H2,1-2H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyOSUPXEYCVMKINH-QACPWNKNSA-N
XLogP3.20
TPSA173.00 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity570

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 53.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol (CID 10907874) is (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]oxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol is CCCCCCCCNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNCCCCCCCC)O)O)O)O)O)O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol?
The InChIKey is OSUPXEYCVMKINH-QACPWNKNSA-N. The full InChI is InChI=1S/C28H56N2O9/c1-3-5-7-9-11-13-15-29-17-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)18-30-16-14-12-10-8-6-4-2/h19-36H,3-18H2,1-2H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol has a molecular weight of 564.80 g/mol, XLogP of 3.20, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol is sourced from PubChem (CID 10907874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).