(2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol

C26H53NO6S — CID 90671691

IUPAC(2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOCC(CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC
InChIInChI=1S/C26H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-23(27)25(30)24(29)22(18-28)33-26/h21-26,28-30H,3-20,27H2,1-2H3/t21?,22-,23-,24+,25-,26+/m1/s1
InChIKeyPIIIPLXPZLAYKM-UJAKZALTSA-N
MW507.78 g/mol
LogP4.00
Rot. Bonds22

About (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 90671691) has the molecular formula C26H53NO6S and a molecular weight of 507.78 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID90671691
Molecular FormulaC26H53NO6S
Molecular Weight507.78 g/mol
Exact Mass507.36
IUPAC Name(2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOCC(CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC
InChIInChI=1S/C26H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-23(27)25(30)24(29)22(18-28)33-26/h21-26,28-30H,3-20,27H2,1-2H3/t21?,22-,23-,24+,25-,26+/m1/s1
InChIKeyPIIIPLXPZLAYKM-UJAKZALTSA-N
XLogP4.00
TPSA114.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.78
LogP ≤ 54.00
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,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol (CID 90671691) is (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol is CCCCCCCCCCCCCCCCOCC(CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is PIIIPLXPZLAYKM-UJAKZALTSA-N. The full InChI is InChI=1S/C26H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-23(27)25(30)24(29)22(18-28)33-26/h21-26,28-30H,3-20,27H2,1-2H3/t21?,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 507.78 g/mol, XLogP of 4.00, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-amino-6-(3-hexadecoxy-2-methoxypropyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 90671691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).