(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

C30H46N2O7 — CID 71289067

IUPAC(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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34)31-22-26(35)32-27-29(37)28(36)24(23-33)39-30(27)38/h3-4,6-7,9-10,12-13,15-16,18-19,24,27-30,33,36-38H,2,5,8,11,14,17,20-23H2,1H3,(H,31,34)(H,32,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24?,27?,28-,29+,30-/m1/s1
InChIKeyPAEDXSOHLOOCBL-NHLRMPLFSA-N
MW546.71 g/mol
LogP2.50
Rot. Bonds18

About (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

(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 (PubChem CID 71289067) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71289067
Molecular FormulaC30H46N2O7
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Name(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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34)31-22-26(35)32-27-29(37)28(36)24(23-33)39-30(27)38/h3-4,6-7,9-10,12-13,15-16,18-19,24,27-30,33,36-38H,2,5,8,11,14,17,20-23H2,1H3,(H,31,34)(H,32,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24?,27?,28-,29+,30-/m1/s1
InChIKeyPAEDXSOHLOOCBL-NHLRMPLFSA-N
XLogP2.50
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
CID 126687593
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
CID 126687659
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide
CID 126687605
(E)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 11132847
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;hydrochloride
CID 132775552
2-(ethylamino)-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162453639
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
CID 123527153

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is PAEDXSOHLOOCBL-NHLRMPLFSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34)31-22-26(35)32-27-29(37)28(36)24(23-33)39-30(27)38/h3-4,6-7,9-10,12-13,15-16,18-19,24,27-30,33,36-38H,2,5,8,11,14,17,20-23H2,1H3,(H,31,34)(H,32,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24?,27?,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.71 g/mol, XLogP of 2.50, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71289067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).