(3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

C20H39NO6 — CID 21307596

IUPAC(3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
SMILESCCCCCCCCCCCCN(C)C(=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-21(2)20(26)19-18(25)17(24)16(23)15(14-22)27-19/h15-19,22-25H,3-14H2,1-2H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyOLKSGJUIPIYBJJ-DQROZCCUSA-N
MW389.53 g/mol
LogP1.21
Rot. Bonds13

About (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

(3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (PubChem CID 21307596) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
PubChem CID21307596
Molecular FormulaC20H39NO6
Molecular Weight389.53 g/mol
Exact Mass389.28
IUPAC Name(3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
SMILESCCCCCCCCCCCCN(C)C(=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-21(2)20(26)19-18(25)17(24)16(23)15(14-22)27-19/h15-19,22-25H,3-14H2,1-2H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyOLKSGJUIPIYBJJ-DQROZCCUSA-N
XLogP1.21
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The IUPAC name of (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (CID 21307596) is (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.
What is the SMILES notation for (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The canonical SMILES for (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is CCCCCCCCCCCCN(C)C(=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The InChIKey is OLKSGJUIPIYBJJ-DQROZCCUSA-N. The full InChI is InChI=1S/C20H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-21(2)20(26)19-18(25)17(24)16(23)15(14-22)27-19/h15-19,22-25H,3-14H2,1-2H3/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
(3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 1.21, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-N-dodecyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is sourced from PubChem (CID 21307596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).