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

C25H42O4 — CID 71545416

IUPAC(Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3/b10-9-/t23-,24+,25+/m0/s1
InChIKeyOCOSAPZCXDXMOA-SXRUTACXSA-N
MW406.61 g/mol
LogP4.11
Rot. Bonds17

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

(Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol (PubChem CID 71545416) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol.

Molecular Properties

Compound Name(Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol
PubChem CID71545416
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3/b10-9-/t23-,24+,25+/m0/s1
InChIKeyOCOSAPZCXDXMOA-SXRUTACXSA-N
XLogP4.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.11
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'}

Analyze (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Selachyl alcohol
CID 5282282
(8Z)-(+)-1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 6438621
Virol C
CID 11108150
Petrosiol C
CID 71545564
Petrosiol D
CID 71545565
Diglycerol, monoether with 9-octadecen-1-ol
CID 6437995
1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 4557
(3S)-Diynene
CID 5469784
(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol
CID 10347270
Petrosiol B
CID 71545563
avocatin B
CID 6710748
Heptadeca-1-ene-11,13-diyne-8,9,10-triol
CID 10423696

Frequently Asked Questions

What is the IUPAC name of (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The IUPAC name of (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol (CID 71545416) is (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol.
What is the SMILES notation for (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The canonical SMILES for (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol is CCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO.
What is the InChIKey of (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The InChIKey is OCOSAPZCXDXMOA-SXRUTACXSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3/b10-9-/t23-,24+,25+/m0/s1.
What are the key properties of (Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
(Z,6R,7R,8S)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol has a molecular weight of 406.61 g/mol, XLogP of 4.11, 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)-pentacos-16-en-2,4-diyne-1,6,7,8-tetrol is sourced from PubChem (CID 71545416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).