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

C30H58N2O6 — CID 54442402

IUPAC(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol
SMILESCCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCC2CC)[C@@H]1O
InChIInChI=1S/C30H58N2O6/c1-3-5-6-7-8-9-10-11-14-17-23-36-24-30(35)28(33)26(38-32-22-18-19-25(32)4-2)27(37-30)29(34)31-20-15-12-13-16-21-31/h25-29,33-35H,3-24H2,1-2H3/t25?,26-,27-,28+,29?,30-/m1/s1
InChIKeyWPBAICKZEDAWGW-KARUAGPZSA-N
MW542.80 g/mol
LogP4.74
Rot. Bonds18

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

(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol (PubChem CID 54442402) has the molecular formula C30H58N2O6 and a molecular weight of 542.80 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol
PubChem CID54442402
Molecular FormulaC30H58N2O6
Molecular Weight542.80 g/mol
Exact Mass542.43
IUPAC Name(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol
SMILESCCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCC2CC)[C@@H]1O
InChIInChI=1S/C30H58N2O6/c1-3-5-6-7-8-9-10-11-14-17-23-36-24-30(35)28(33)26(38-32-22-18-19-25(32)4-2)27(37-30)29(34)31-20-15-12-13-16-21-31/h25-29,33-35H,3-24H2,1-2H3/t25?,26-,27-,28+,29?,30-/m1/s1
InChIKeyWPBAICKZEDAWGW-KARUAGPZSA-N
XLogP4.74
TPSA94.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.80
LogP ≤ 54.74
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-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol?
The IUPAC name of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol (CID 54442402) is (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol?
The canonical SMILES for (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol is CCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCC2CC)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol?
The InChIKey is WPBAICKZEDAWGW-KARUAGPZSA-N. The full InChI is InChI=1S/C30H58N2O6/c1-3-5-6-7-8-9-10-11-14-17-23-36-24-30(35)28(33)26(38-32-22-18-19-25(32)4-2)27(37-30)29(34)31-20-15-12-13-16-21-31/h25-29,33-35H,3-24H2,1-2H3/t25?,26-,27-,28+,29?,30-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol?
(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol has a molecular weight of 542.80 g/mol, XLogP of 4.74, 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-ethylpyrrolidin-1-yl)oxyoxolane-2,3-diol is sourced from PubChem (CID 54442402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).