pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol

C35H52O3 — CID 163107012

IUPACpentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
SMILESC#CC(O)C=CCCCCCCCCCCC#CC=CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,6,8,26,30,34-38H,5,7,9-24,27,31,33H2
InChIKeyAAWPUYJJEUEQFN-UHFFFAOYSA-N
MW520.80 g/mol
LogP7.26
Rot. Bonds22

About pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol

pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol (PubChem CID 163107012) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol.

Molecular Properties

Compound Namepentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
PubChem CID163107012
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Namepentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
SMILESC#CC(O)C=CCCCCCCCCCCC#CC=CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,6,8,26,30,34-38H,5,7,9-24,27,31,33H2
InChIKeyAAWPUYJJEUEQFN-UHFFFAOYSA-N
XLogP7.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
CID 162856329
hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
CID 72971928
(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
CID 10697103
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
tricos-20-en-3,5,10,12,22-pentayne-1,2-diol
CID 74051672

Frequently Asked Questions

What is the IUPAC name of pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol?
The IUPAC name of pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol (CID 163107012) is pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol.
What is the SMILES notation for pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol?
The canonical SMILES for pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol is C#CC(O)C=CCCCCCCCCCCC#CC=CCCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol?
The InChIKey is AAWPUYJJEUEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,6,8,26,30,34-38H,5,7,9-24,27,31,33H2.
What are the key properties of pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol?
pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol has a molecular weight of 520.80 g/mol, XLogP of 7.26, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol is sourced from PubChem (CID 163107012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).