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

C32H64N2O9 — CID 11814168

IUPAC(2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H64N2O9/c1-3-5-7-9-11-13-15-17-19-33-21-23-25(35)27(37)29(39)31(41-23)43-32-30(40)28(38)26(36)24(42-32)22-34-20-18-16-14-12-10-8-6-4-2/h23-40H,3-22H2,1-2H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKeyPCZBQLPGUVFJAB-HNGBAHPMSA-N
MW620.87 g/mol
LogP2.08
Rot. Bonds24

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

(2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 11814168) has the molecular formula C32H64N2O9 and a molecular weight of 620.87 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID11814168
Molecular FormulaC32H64N2O9
Molecular Weight620.87 g/mol
Exact Mass620.46
IUPAC Name(2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H64N2O9/c1-3-5-7-9-11-13-15-17-19-33-21-23-25(35)27(37)29(39)31(41-23)43-32-30(40)28(38)26(36)24(42-32)22-34-20-18-16-14-12-10-8-6-4-2/h23-40H,3-22H2,1-2H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKeyPCZBQLPGUVFJAB-HNGBAHPMSA-N
XLogP2.08
TPSA173.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 52.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 11814168) is (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCC)[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-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is PCZBQLPGUVFJAB-HNGBAHPMSA-N. The full InChI is InChI=1S/C32H64N2O9/c1-3-5-7-9-11-13-15-17-19-33-21-23-25(35)27(37)29(39)31(41-23)43-32-30(40)28(38)26(36)24(42-32)22-34-20-18-16-14-12-10-8-6-4-2/h23-40H,3-22H2,1-2H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 620.87 g/mol, XLogP of 2.08, 24 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-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11814168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).