(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide

C29H41F2N3O5 — CID 155377486

IUPAC(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NC1=NC(O)N(C2OC(CO)C(O)C2(F)F)C=C1
InChIInChI=1S/C29H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(36)32-24-20-21-34(28(38)33-24)27-29(30,31)26(37)23(22-35)39-27/h3-4,6-7,9-10,12-13,15-16,20-21,23,26-28,35,37-38H,2,5,8,11,14,17-19,22H2,1H3,(H,32,33,36)/b4-3-,7-6+,10-9+,13-12+,16-15+
InChIKeyRBEUBCRSALEBRC-XLUYNVTMSA-N
MW549.66 g/mol
LogP4.24
Rot. Bonds15

About (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide

(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 155377486) has the molecular formula C29H41F2N3O5 and a molecular weight of 549.66 g/mol. Its IUPAC name is (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
PubChem CID155377486
Molecular FormulaC29H41F2N3O5
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC Name(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NC1=NC(O)N(C2OC(CO)C(O)C2(F)F)C=C1
InChIInChI=1S/C29H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(36)32-24-20-21-34(28(38)33-24)27-29(30,31)26(37)23(22-35)39-27/h3-4,6-7,9-10,12-13,15-16,20-21,23,26-28,35,37-38H,2,5,8,11,14,17-19,22H2,1H3,(H,32,33,36)/b4-3-,7-6+,10-9+,13-12+,16-15+
InChIKeyRBEUBCRSALEBRC-XLUYNVTMSA-N
XLogP4.24
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide with MolForge

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Related Compounds

(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide
CID 71481181
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 157149406
N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123747674
[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate
CID 59516348
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-oxo-2-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 71289067
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
CID 91396387
(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
CID 13064697
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate
CID 123474048

Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide (CID 155377486) is (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NC1=NC(O)N(C2OC(CO)C(O)C2(F)F)C=C1.
What is the InChIKey of (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is RBEUBCRSALEBRC-XLUYNVTMSA-N. The full InChI is InChI=1S/C29H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(36)32-24-20-21-34(28(38)33-24)27-29(30,31)26(37)23(22-35)39-27/h3-4,6-7,9-10,12-13,15-16,20-21,23,26-28,35,37-38H,2,5,8,11,14,17-19,22H2,1H3,(H,32,33,36)/b4-3-,7-6+,10-9+,13-12+,16-15+.
What are the key properties of (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 549.66 g/mol, XLogP of 4.24, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 155377486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).