(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol

C35H70N2O13 — CID 150720589

IUPAC(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCN[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]1(CC(C)O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@](O)(CC(O)CNCCCCCCCC)[C@@H]1O
InChIInChI=1S/C35H70N2O13/c1-4-6-8-10-12-14-16-18-37-35(47)31(44)29(43)27(23-39)49-34(35,19-24(3)40)50-30-28(42)26(22-38)48-33(46,32(30)45)20-25(41)21-36-17-15-13-11-9-7-5-2/h24-32,36-47H,4-23H2,1-3H3/t24?,25?,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1
InChIKeyJPTUNUZFJRDFDK-DQFLOAAOSA-N
MW726.95 g/mol
LogP-0.52
Rot. Bonds26

About (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 150720589) has the molecular formula C35H70N2O13 and a molecular weight of 726.95 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID150720589
Molecular FormulaC35H70N2O13
Molecular Weight726.95 g/mol
Exact Mass726.49
IUPAC Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCN[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]1(CC(C)O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@](O)(CC(O)CNCCCCCCCC)[C@@H]1O
InChIInChI=1S/C35H70N2O13/c1-4-6-8-10-12-14-16-18-37-35(47)31(44)29(43)27(23-39)49-34(35,19-24(3)40)50-30-28(42)26(22-38)48-33(46,32(30)45)20-25(41)21-36-17-15-13-11-9-7-5-2/h24-32,36-47H,4-23H2,1-3H3/t24?,25?,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1
InChIKeyJPTUNUZFJRDFDK-DQFLOAAOSA-N
XLogP-0.52
TPSA254.05 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 5-0.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol (CID 150720589) is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol is CCCCCCCCCN[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]1(CC(C)O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@](O)(CC(O)CNCCCCCCCC)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol?
The InChIKey is JPTUNUZFJRDFDK-DQFLOAAOSA-N. The full InChI is InChI=1S/C35H70N2O13/c1-4-6-8-10-12-14-16-18-37-35(47)31(44)29(43)27(23-39)49-34(35,19-24(3)40)50-30-28(42)26(22-38)48-33(46,32(30)45)20-25(41)21-36-17-15-13-11-9-7-5-2/h24-32,36-47H,4-23H2,1-3H3/t24?,25?,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 726.95 g/mol, XLogP of -0.52, 26 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 150720589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).