(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol

C31H60N2O6 — CID 54431239

IUPAC(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol
SMILESCCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCCC2CC)[C@@H]1O
InChIInChI=1S/C31H60N2O6/c1-3-5-6-7-8-9-10-11-14-19-24-37-25-31(36)29(34)27(39-33-23-18-15-20-26(33)4-2)28(38-31)30(35)32-21-16-12-13-17-22-32/h26-30,34-36H,3-25H2,1-2H3/t26?,27-,28-,29+,30?,31-/m1/s1
InChIKeyWHPWXFIURGAACM-BIWPUJQLSA-N
MW556.83 g/mol
LogP5.13
Rot. Bonds18

About (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol

(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol (PubChem CID 54431239) has the molecular formula C31H60N2O6 and a molecular weight of 556.83 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol
PubChem CID54431239
Molecular FormulaC31H60N2O6
Molecular Weight556.83 g/mol
Exact Mass556.45
IUPAC Name(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol
SMILESCCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCCC2CC)[C@@H]1O
InChIInChI=1S/C31H60N2O6/c1-3-5-6-7-8-9-10-11-14-19-24-37-25-31(36)29(34)27(39-33-23-18-15-20-26(33)4-2)28(38-31)30(35)32-21-16-12-13-17-22-32/h26-30,34-36H,3-25H2,1-2H3/t26?,27-,28-,29+,30?,31-/m1/s1
InChIKeyWHPWXFIURGAACM-BIWPUJQLSA-N
XLogP5.13
TPSA94.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol?
The IUPAC name of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol (CID 54431239) is (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol.
What is the SMILES notation for (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol?
The canonical SMILES for (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol is CCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCCC2CC)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol?
The InChIKey is WHPWXFIURGAACM-BIWPUJQLSA-N. The full InChI is InChI=1S/C31H60N2O6/c1-3-5-6-7-8-9-10-11-14-19-24-37-25-31(36)29(34)27(39-33-23-18-15-20-26(33)4-2)28(38-31)30(35)32-21-16-12-13-17-22-32/h26-30,34-36H,3-25H2,1-2H3/t26?,27-,28-,29+,30?,31-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol?
(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol has a molecular weight of 556.83 g/mol, XLogP of 5.13, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpiperidin-1-yl)oxyoxolane-2,3-diol is sourced from PubChem (CID 54431239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).