(Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol

C26H44O4 — CID 71545563

IUPAC(Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCC(C)CCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3/b4-3-/t24-,25+,26+/m0/s1
InChIKeyXHUCVXPLRGMGKS-YQYMCEQDSA-N
MW420.63 g/mol
LogP4.35
Rot. Bonds17

About (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol

(Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol (PubChem CID 71545563) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol.

Molecular Properties

Compound Name(Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol
PubChem CID71545563
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCC(C)CCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3/b4-3-/t24-,25+,26+/m0/s1
InChIKeyXHUCVXPLRGMGKS-YQYMCEQDSA-N
XLogP4.35
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Petrosiol A
CID 71545416
Petrosiol C
CID 71545564
Petrosiol D
CID 71545565
Strongylodiol C
CID 10548347
(E)-25-methyltritriacont-21-ene-1,9,11-triol
CID 131753012
(2S,3R,6E,10E,14E,18E,22R)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene-1,2,3,22,23-pentol
CID 44448282
(Z,6R)-22-methyltricos-16-en-2,4-diyne-1,6-diol
CID 162857899
2-Octadec-11-en-9-ynyloxy-propane-1,3-diol
CID 44361117
14-Methyldocos-(3Z)-en-1-yn-5,6-diol
CID 171118600
2-Hydroxymethyl-2,3,22,23-tetrahydroxy-6,10,15,19,23-pentamethyl-6,10,14,18-tetracosatetraene
CID 74332597
(2S,3S,6E,10E,14E,18E,22S)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene-1,2,3,22,23-pentol
CID 162969286
2,6,10,15,19,23-Hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol
CID 163060793

Frequently Asked Questions

What is the IUPAC name of (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The IUPAC name of (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol (CID 71545563) is (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol.
What is the SMILES notation for (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The canonical SMILES for (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol is CC(C)CCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO.
What is the InChIKey of (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The InChIKey is XHUCVXPLRGMGKS-YQYMCEQDSA-N. The full InChI is InChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3/b4-3-/t24-,25+,26+/m0/s1.
What are the key properties of (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
(Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol has a molecular weight of 420.63 g/mol, XLogP of 4.35, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R,7R,8S)-24-methylpentacos-16-en-2,4-diyne-1,6,7,8-tetrol is sourced from PubChem (CID 71545563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).