(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

C60H120N2O9 — CID 11094293

IUPAC(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C[C@H]1O[C@H](O[C@H]2O[C@H](CN(CCCCCCCCCCCC)CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C60H120N2O9/c1-5-9-13-17-21-25-29-33-37-41-45-61(46-42-38-34-30-26-22-18-14-10-6-2)49-51-53(63)55(65)57(67)59(69-51)71-60-58(68)56(66)54(64)52(70-60)50-62(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h51-60,63-68H,5-50H2,1-4H3/t51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1
InChIKeyWFQBKKRALFXDGU-UAGOSDLNSA-N
MW1013.62 g/mol
LogP12.91
Rot. Bonds50

About (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 11094293) has the molecular formula C60H120N2O9 and a molecular weight of 1013.62 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID11094293
Molecular FormulaC60H120N2O9
Molecular Weight1013.62 g/mol
Exact Mass1012.90
IUPAC Name(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C[C@H]1O[C@H](O[C@H]2O[C@H](CN(CCCCCCCCCCCC)CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C60H120N2O9/c1-5-9-13-17-21-25-29-33-37-41-45-61(46-42-38-34-30-26-22-18-14-10-6-2)49-51-53(63)55(65)57(67)59(69-51)71-60-58(68)56(66)54(64)52(70-60)50-62(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h51-60,63-68H,5-50H2,1-4H3/t51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1
InChIKeyWFQBKKRALFXDGU-UAGOSDLNSA-N
XLogP12.91
TPSA155.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.62
LogP ≤ 512.91
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-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-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-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 11094293) is (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCCCCCCCN(CCCCCCCCCCCC)C[C@H]1O[C@H](O[C@H]2O[C@H](CN(CCCCCCCCCCCC)CCCCCCCCCCCC)[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-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is WFQBKKRALFXDGU-UAGOSDLNSA-N. The full InChI is InChI=1S/C60H120N2O9/c1-5-9-13-17-21-25-29-33-37-41-45-61(46-42-38-34-30-26-22-18-14-10-6-2)49-51-53(63)55(65)57(67)59(69-51)71-60-58(68)56(66)54(64)52(70-60)50-62(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h51-60,63-68H,5-50H2,1-4H3/t51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 1013.62 g/mol, XLogP of 12.91, 50 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-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11094293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).