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

C24H48N2O9 — CID 11016658

IUPAC(2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H48N2O9/c1-3-5-7-9-11-25-13-15-17(27)19(29)21(31)23(33-15)35-24-22(32)20(30)18(28)16(34-24)14-26-12-10-8-6-4-2/h15-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKeyOAOSVRDRMKIMIR-FXPCSOOLSA-N
MW508.65 g/mol
LogP-1.04
Rot. Bonds16

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

(2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 11016658) has the molecular formula C24H48N2O9 and a molecular weight of 508.65 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID11016658
Molecular FormulaC24H48N2O9
Molecular Weight508.65 g/mol
Exact Mass508.34
IUPAC Name(2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H48N2O9/c1-3-5-7-9-11-25-13-15-17(27)19(29)21(31)23(33-15)35-24-22(32)20(30)18(28)16(34-24)14-26-12-10-8-6-4-2/h15-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKeyOAOSVRDRMKIMIR-FXPCSOOLSA-N
XLogP-1.04
TPSA173.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 5-1.04
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-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)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-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 11016658) is (2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCC)[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-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is OAOSVRDRMKIMIR-FXPCSOOLSA-N. The full InChI is InChI=1S/C24H48N2O9/c1-3-5-7-9-11-25-13-15-17(27)19(29)21(31)23(33-15)35-24-22(32)20(30)18(28)16(34-24)14-26-12-10-8-6-4-2/h15-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 508.65 g/mol, XLogP of -1.04, 16 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-[(hexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(hexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11016658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).