(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid

C33H52O4 — CID 71659021

IUPAC(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid
SMILESC#C[C@H](O)/C=C/CCCCCCCCCCC/C=C/C(O)CCCCCCCCC/C=C\C#CC(=O)O
InChIInChI=1S/C33H52O4/c1-2-31(34)27-23-19-15-11-7-4-3-5-8-12-16-20-24-28-32(35)29-25-21-17-13-9-6-10-14-18-22-26-30-33(36)37/h1,18,22-24,27-28,31-32,34-35H,3-17,19-21,25,29H2,(H,36,37)/b22-18-,27-23+,28-24+/t31-,32?/m0/s1
InChIKeyWMKMNGSQNVMJIZ-SSDIRBQOSA-N
MW512.78 g/mol
LogP7.90
Rot. Bonds24

About (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid

(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid (PubChem CID 71659021) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid.

Molecular Properties

Compound Name(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid
PubChem CID71659021
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid
SMILESC#C[C@H](O)/C=C/CCCCCCCCCCC/C=C/C(O)CCCCCCCCC/C=C\C#CC(=O)O
InChIInChI=1S/C33H52O4/c1-2-31(34)27-23-19-15-11-7-4-3-5-8-12-16-20-24-28-32(35)29-25-21-17-13-9-6-10-14-18-22-26-30-33(36)37/h1,18,22-24,27-28,31-32,34-35H,3-17,19-21,25,29H2,(H,36,37)/b22-18-,27-23+,28-24+/t31-,32?/m0/s1
InChIKeyWMKMNGSQNVMJIZ-SSDIRBQOSA-N
XLogP7.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 57.90
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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Frequently Asked Questions

What is the IUPAC name of (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid?
The IUPAC name of (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid (CID 71659021) is (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid.
What is the SMILES notation for (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid?
The canonical SMILES for (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid is C#C[C@H](O)/C=C/CCCCCCCCCCC/C=C/C(O)CCCCCCCCC/C=C\C#CC(=O)O.
What is the InChIKey of (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid?
The InChIKey is WMKMNGSQNVMJIZ-SSDIRBQOSA-N. The full InChI is InChI=1S/C33H52O4/c1-2-31(34)27-23-19-15-11-7-4-3-5-8-12-16-20-24-28-32(35)29-25-21-17-13-9-6-10-14-18-22-26-30-33(36)37/h1,18,22-24,27-28,31-32,34-35H,3-17,19-21,25,29H2,(H,36,37)/b22-18-,27-23+,28-24+/t31-,32?/m0/s1.
What are the key properties of (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid?
(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid has a molecular weight of 512.78 g/mol, XLogP of 7.90, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-diynoic acid is sourced from PubChem (CID 71659021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).