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

C32H62N2O6 — CID 54156295

IUPAC(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol
SMILESCCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCCC2CCC)[C@@H]1O
InChIInChI=1S/C32H62N2O6/c1-3-5-6-7-8-9-10-11-14-19-25-38-26-32(37)30(35)28(40-34-24-18-15-21-27(34)20-4-2)29(39-32)31(36)33-22-16-12-13-17-23-33/h27-31,35-37H,3-26H2,1-2H3/t27?,28-,29-,30+,31?,32-/m1/s1
InChIKeyOLGYJHKJPFVEPS-WQZJOPOTSA-N
MW570.86 g/mol
LogP5.52
Rot. Bonds19

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

(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol (PubChem CID 54156295) has the molecular formula C32H62N2O6 and a molecular weight of 570.86 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol
PubChem CID54156295
Molecular FormulaC32H62N2O6
Molecular Weight570.86 g/mol
Exact Mass570.46
IUPAC Name(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol
SMILESCCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCCC2CCC)[C@@H]1O
InChIInChI=1S/C32H62N2O6/c1-3-5-6-7-8-9-10-11-14-19-25-38-26-32(37)30(35)28(40-34-24-18-15-21-27(34)20-4-2)29(39-32)31(36)33-22-16-12-13-17-23-33/h27-31,35-37H,3-26H2,1-2H3/t27?,28-,29-,30+,31?,32-/m1/s1
InChIKeyOLGYJHKJPFVEPS-WQZJOPOTSA-N
XLogP5.52
TPSA94.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 55.52
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-propylpiperidin-1-yl)oxyoxolane-2,3-diol?
The IUPAC name of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol (CID 54156295) is (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-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-propylpiperidin-1-yl)oxyoxolane-2,3-diol?
The canonical SMILES for (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol is CCCCCCCCCCCCOC[C@@]1(O)O[C@@H](C(O)N2CCCCCC2)[C@@H](ON2CCCCC2CCC)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol?
The InChIKey is OLGYJHKJPFVEPS-WQZJOPOTSA-N. The full InChI is InChI=1S/C32H62N2O6/c1-3-5-6-7-8-9-10-11-14-19-25-38-26-32(37)30(35)28(40-34-24-18-15-21-27(34)20-4-2)29(39-32)31(36)33-22-16-12-13-17-23-33/h27-31,35-37H,3-26H2,1-2H3/t27?,28-,29-,30+,31?,32-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol?
(2R,3S,4S,5R)-5-[azepan-1-yl(hydroxy)methyl]-2-(dodecoxymethyl)-4-(2-propylpiperidin-1-yl)oxyoxolane-2,3-diol has a molecular weight of 570.86 g/mol, XLogP of 5.52, 19 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-propylpiperidin-1-yl)oxyoxolane-2,3-diol is sourced from PubChem (CID 54156295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).