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

C28H56N2O9 — CID 10929804

IUPAC(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCC(CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCC(CC)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H56N2O9/c1-5-9-11-17(7-3)13-29-15-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)16-30-14-18(8-4)12-10-6-2/h17-36H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyQTSMUCCUYQKHBB-KMCZWAEOSA-N
MW564.76 g/mol
LogP0.23
Rot. Bonds18

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

(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 10929804) has the molecular formula C28H56N2O9 and a molecular weight of 564.76 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID10929804
Molecular FormulaC28H56N2O9
Molecular Weight564.76 g/mol
Exact Mass564.40
IUPAC Name(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCC(CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCC(CC)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H56N2O9/c1-5-9-11-17(7-3)13-29-15-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)16-30-14-18(8-4)12-10-6-2/h17-36H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyQTSMUCCUYQKHBB-KMCZWAEOSA-N
XLogP0.23
TPSA173.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 50.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)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-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 10929804) is (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCC(CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCC(CC)CCCC)[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-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is QTSMUCCUYQKHBB-KMCZWAEOSA-N. The full InChI is InChI=1S/C28H56N2O9/c1-5-9-11-17(7-3)13-29-15-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)16-30-14-18(8-4)12-10-6-2/h17-36H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 564.76 g/mol, XLogP of 0.23, 18 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-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 10929804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).