(2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal

C28H48O5 — CID 132514429

IUPAC(2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal
SMILESCC[C@@H](C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)[C@H](C)/C=C(\C)C=O)CO
InChIInChI=1S/C28H48O5/c1-9-18(2)13-25(17-30)15-24(8)28(33)23(7)14-22(6)27(32)20(4)10-11-26(31)21(5)12-19(3)16-29/h10-12,14-16,18,20-21,23,25-28,30-33H,9,13,17H2,1-8H3/b11-10+,19-12+,22-14+,24-15+/t18-,20-,21-,23-,25-,26+,27-,28-/m1/s1
InChIKeyNVPXIJZSAVUDBQ-LFHUWNPQSA-N
MW464.69 g/mol
LogP4.62
Rot. Bonds15

About (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal

(2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal (PubChem CID 132514429) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal.

Molecular Properties

Compound Name(2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal
PubChem CID132514429
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name(2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal
SMILESCC[C@@H](C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)[C@H](C)/C=C(\C)C=O)CO
InChIInChI=1S/C28H48O5/c1-9-18(2)13-25(17-30)15-24(8)28(33)23(7)14-22(6)27(32)20(4)10-11-26(31)21(5)12-19(3)16-29/h10-12,14-16,18,20-21,23,25-28,30-33H,9,13,17H2,1-8H3/b11-10+,19-12+,22-14+,24-15+/t18-,20-,21-,23-,25-,26+,27-,28-/m1/s1
InChIKeyNVPXIJZSAVUDBQ-LFHUWNPQSA-N
XLogP4.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.69
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal?
The IUPAC name of (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal (CID 132514429) is (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal.
What is the SMILES notation for (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal?
The canonical SMILES for (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal is CC[C@@H](C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)[C@H](C)/C=C(\C)C=O)CO.
What is the InChIKey of (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal?
The InChIKey is NVPXIJZSAVUDBQ-LFHUWNPQSA-N. The full InChI is InChI=1S/C28H48O5/c1-9-18(2)13-25(17-30)15-24(8)28(33)23(7)14-22(6)27(32)20(4)10-11-26(31)21(5)12-19(3)16-29/h10-12,14-16,18,20-21,23,25-28,30-33H,9,13,17H2,1-8H3/b11-10+,19-12+,22-14+,24-15+/t18-,20-,21-,23-,25-,26+,27-,28-/m1/s1.
What are the key properties of (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal?
(2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal has a molecular weight of 464.69 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5S,6E,8R,9R,10E,12R,13R,14E,16R,18R)-5,9,13-trihydroxy-16-(hydroxymethyl)-2,4,8,10,12,14,18-heptamethylicosa-2,6,10,14-tetraenal is sourced from PubChem (CID 132514429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).