(2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide

C22H39NO6 — CID 171393540

IUPAC(2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide
SMILESCCCCCC/C=C/CCCCC/C=C\C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O
InChIInChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h7-8,14-15,17,19-22,24,26-28H,2-6,9-13,16H2,1H3,(H,23,25)/b8-7+,15-14-/t17-,19-,20+,21+,22+/m0/s1
InChIKeyBQDHAOHXPSOCQH-OQVMBZPUSA-N
MW413.56 g/mol
LogP1.94
Rot. Bonds14

About (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide

(2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide (PubChem CID 171393540) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide.

Molecular Properties

Compound Name(2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide
PubChem CID171393540
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name(2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide
SMILESCCCCCC/C=C/CCCCC/C=C\C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O
InChIInChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h7-8,14-15,17,19-22,24,26-28H,2-6,9-13,16H2,1H3,(H,23,25)/b8-7+,15-14-/t17-,19-,20+,21+,22+/m0/s1
InChIKeyBQDHAOHXPSOCQH-OQVMBZPUSA-N
XLogP1.94
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide?
The IUPAC name of (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide (CID 171393540) is (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide.
What is the SMILES notation for (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide?
The canonical SMILES for (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide is CCCCCC/C=C/CCCCC/C=C\C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O.
What is the InChIKey of (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide?
The InChIKey is BQDHAOHXPSOCQH-OQVMBZPUSA-N. The full InChI is InChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h7-8,14-15,17,19-22,24,26-28H,2-6,9-13,16H2,1H3,(H,23,25)/b8-7+,15-14-/t17-,19-,20+,21+,22+/m0/s1.
What are the key properties of (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide?
(2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide has a molecular weight of 413.56 g/mol, XLogP of 1.94, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9E)-N-[(2R,3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadeca-2,9-dienamide is sourced from PubChem (CID 171393540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).