N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide

C23H43NO6 — CID 10670262

IUPACN-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H43NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24(19(26)4-2)23-22(29)21(28)20(27)18(17-25)30-23/h4,18,20-23,25,27-29H,2-3,5-17H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyFCFWSVWUGYLMQT-DODNOZFWSA-N
MW429.60 g/mol
LogP2.50
Rot. Bonds16

About N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide

N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (PubChem CID 10670262) has the molecular formula C23H43NO6 and a molecular weight of 429.60 g/mol. Its IUPAC name is N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
PubChem CID10670262
Molecular FormulaC23H43NO6
Molecular Weight429.60 g/mol
Exact Mass429.31
IUPAC NameN-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H43NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24(19(26)4-2)23-22(29)21(28)20(27)18(17-25)30-23/h4,18,20-23,25,27-29H,2-3,5-17H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyFCFWSVWUGYLMQT-DODNOZFWSA-N
XLogP2.50
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The IUPAC name of N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (CID 10670262) is N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.
What is the SMILES notation for N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The canonical SMILES for N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is C=CC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The InChIKey is FCFWSVWUGYLMQT-DODNOZFWSA-N. The full InChI is InChI=1S/C23H43NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24(19(26)4-2)23-22(29)21(28)20(27)18(17-25)30-23/h4,18,20-23,25,27-29H,2-3,5-17H2,1H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide has a molecular weight of 429.60 g/mol, XLogP of 2.50, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tetradecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is sourced from PubChem (CID 10670262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).