(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol

C33H48O3 — CID 10696478

IUPAC(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol
SMILESC#CC(O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C33H48O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,6,8-22,25,29,31H2/b4-3-,28-24+
InChIKeyLNKXNLNNKBMGQR-VTHIMXSSSA-N
MW492.74 g/mol
LogP6.48
Rot. Bonds20

About (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol

(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol (PubChem CID 10696478) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol.

Molecular Properties

Compound Name(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol
PubChem CID10696478
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol
SMILESC#CC(O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C33H48O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,6,8-22,25,29,31H2/b4-3-,28-24+
InChIKeyLNKXNLNNKBMGQR-VTHIMXSSSA-N
XLogP6.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.48
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

(8Z)-(+)-1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 6438621
(-)-Petrosynoic Acid D
CID 71659021
Dendroarboreol B
CID 5469788
Virol C
CID 11108150
Ginsenoyne K
CID 15736266
Triangulyne A
CID 5469810
Pellynol D
CID 10553995
(-)-Pellynol A
CID 11799453
(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol
CID 11055776
(-)-Duryne
CID 24786700
(-)-Duryne B
CID 53354921
(-)-Duryne C
CID 53354922

Frequently Asked Questions

What is the IUPAC name of (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol?
The IUPAC name of (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol (CID 10696478) is (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol.
What is the SMILES notation for (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol?
The canonical SMILES for (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol is C#CC(O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol?
The InChIKey is LNKXNLNNKBMGQR-VTHIMXSSSA-N. The full InChI is InChI=1S/C33H48O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,6,8-22,25,29,31H2/b4-3-,28-24+.
What are the key properties of (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol?
(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol has a molecular weight of 492.74 g/mol, XLogP of 6.48, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol is sourced from PubChem (CID 10696478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).