19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one

C53H104O4 — CID 173370329

IUPAC19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(C(O)CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C53H104O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(56)53(57,50(54)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51(55)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25,28,50-51,54-55,57H,4-24,26-27,29-49H2,1-3H3
InChIKeyAIERSJULSGHRLS-UHFFFAOYSA-N
MW805.41 g/mol
LogP16.79
Rot. Bonds48

About 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one

19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one (PubChem CID 173370329) has the molecular formula C53H104O4 and a molecular weight of 805.41 g/mol. Its IUPAC name is 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one.

Molecular Properties

Compound Name19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
PubChem CID173370329
Molecular FormulaC53H104O4
Molecular Weight805.41 g/mol
Exact Mass804.79
IUPAC Name19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(C(O)CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C53H104O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(56)53(57,50(54)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51(55)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25,28,50-51,54-55,57H,4-24,26-27,29-49H2,1-3H3
InChIKeyAIERSJULSGHRLS-UHFFFAOYSA-N
XLogP16.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.41
LogP ≤ 516.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one 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

(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione
CID 140536316
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
CID 90010224
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
CID 140810753
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
12-hydroxyicos-14-enoic acid
CID 169277255

Frequently Asked Questions

What is the IUPAC name of 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one?
The IUPAC name of 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one (CID 173370329) is 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one.
What is the SMILES notation for 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one?
The canonical SMILES for 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one is CCCCCCCCC=CCCCCCCCC(=O)C(O)(C(O)CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one?
The InChIKey is AIERSJULSGHRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(56)53(57,50(54)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51(55)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25,28,50-51,54-55,57H,4-24,26-27,29-49H2,1-3H3.
What are the key properties of 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one?
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one has a molecular weight of 805.41 g/mol, XLogP of 16.79, 48 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one is sourced from PubChem (CID 173370329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).