(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

C34H58O8 — CID 6439664

IUPAC(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid
SMILESCCC(C)CC(C)CC(C)/C=C(/C=C(\C)C(O)C(C)/C=C/C(O)C/C=C/C(O)C/C=C/C(O)CC(O)CC(=O)O)CO
InChIInChI=1S/C34H58O8/c1-7-23(2)16-24(3)17-25(4)18-28(22-35)19-27(6)34(42)26(5)14-15-30(37)12-8-10-29(36)11-9-13-31(38)20-32(39)21-33(40)41/h8-10,13-15,18-19,23-26,29-32,34-39,42H,7,11-12,16-17,20-22H2,1-6H3,(H,40,41)/b10-8+,13-9+,15-14+,27-19+,28-18-
InChIKeyYGKCSBFCFFDFJJ-CMKJWTFASA-N
MW594.83 g/mol
LogP4.70
Rot. Bonds22

About (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid (PubChem CID 6439664) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid.

Molecular Properties

Compound Name(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid
PubChem CID6439664
Molecular FormulaC34H58O8
Molecular Weight594.83 g/mol
Exact Mass594.41
IUPAC Name(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid
SMILESCCC(C)CC(C)CC(C)/C=C(/C=C(\C)C(O)C(C)/C=C/C(O)C/C=C/C(O)C/C=C/C(O)CC(O)CC(=O)O)CO
InChIInChI=1S/C34H58O8/c1-7-23(2)16-24(3)17-25(4)18-28(22-35)19-27(6)34(42)26(5)14-15-30(37)12-8-10-29(36)11-9-13-31(38)20-32(39)21-33(40)41/h8-10,13-15,18-19,23-26,29-32,34-39,42H,7,11-12,16-17,20-22H2,1-6H3,(H,40,41)/b10-8+,13-9+,15-14+,27-19+,28-18-
InChIKeyYGKCSBFCFFDFJJ-CMKJWTFASA-N
XLogP4.70
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 54.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid?
The IUPAC name of (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid (CID 6439664) is (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid.
What is the SMILES notation for (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid?
The canonical SMILES for (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid is CCC(C)CC(C)CC(C)/C=C(/C=C(\C)C(O)C(C)/C=C/C(O)C/C=C/C(O)C/C=C/C(O)CC(O)CC(=O)O)CO.
What is the InChIKey of (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid?
The InChIKey is YGKCSBFCFFDFJJ-CMKJWTFASA-N. The full InChI is InChI=1S/C34H58O8/c1-7-23(2)16-24(3)17-25(4)18-28(22-35)19-27(6)34(42)26(5)14-15-30(37)12-8-10-29(36)11-9-13-31(38)20-32(39)21-33(40)41/h8-10,13-15,18-19,23-26,29-32,34-39,42H,7,11-12,16-17,20-22H2,1-6H3,(H,40,41)/b10-8+,13-9+,15-14+,27-19+,28-18-.
What are the key properties of (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid?
(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid has a molecular weight of 594.83 g/mol, XLogP of 4.70, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid is sourced from PubChem (CID 6439664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).