(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol

C26H53NO7 — CID 10368367

IUPAC(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC
InChIInChI=1S/C26H53NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-23(27)25(30)24(29)22(18-28)34-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyPMGMQSZUZOMTRF-KNWPELBISA-N
MW491.71 g/mol
LogP3.28
Rot. Bonds22

About (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 10368367) has the molecular formula C26H53NO7 and a molecular weight of 491.71 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID10368367
Molecular FormulaC26H53NO7
Molecular Weight491.71 g/mol
Exact Mass491.38
IUPAC Name(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC
InChIInChI=1S/C26H53NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-23(27)25(30)24(29)22(18-28)34-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyPMGMQSZUZOMTRF-KNWPELBISA-N
XLogP3.28
TPSA123.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 53.28
H-Bond Donors ≤ 54
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,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 10368367) is (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol is CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC.
What is the InChIKey of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is PMGMQSZUZOMTRF-KNWPELBISA-N. The full InChI is InChI=1S/C26H53NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-23(27)25(30)24(29)22(18-28)34-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 491.71 g/mol, XLogP of 3.28, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 10368367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).