17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione

C53H100O6 — CID 90865737

IUPAC17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-49(55)52(58,48-54)53(59,50(56)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)51(57)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h25-26,54,58-59H,4-24,27-48H2,1-3H3
InChIKeyOZGABCOLCBGAQA-UHFFFAOYSA-N
MW833.38 g/mol
LogP15.15
Rot. Bonds48

About 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione

17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione (PubChem CID 90865737) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione.

Molecular Properties

Compound Name17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
PubChem CID90865737
Molecular FormulaC53H100O6
Molecular Weight833.38 g/mol
Exact Mass832.75
IUPAC Name17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-49(55)52(58,48-54)53(59,50(56)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)51(57)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h25-26,54,58-59H,4-24,27-48H2,1-3H3
InChIKeyOZGABCOLCBGAQA-UHFFFAOYSA-N
XLogP15.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 515.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione
CID 91471129
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
CID 87665388
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385

Frequently Asked Questions

What is the IUPAC name of 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione?
The IUPAC name of 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione (CID 90865737) is 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione.
What is the SMILES notation for 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione?
The canonical SMILES for 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione is CCCCCCCCC=CCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione?
The InChIKey is OZGABCOLCBGAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-49(55)52(58,48-54)53(59,50(56)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)51(57)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h25-26,54,58-59H,4-24,27-48H2,1-3H3.
What are the key properties of 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione?
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione has a molecular weight of 833.38 g/mol, XLogP of 15.15, 48 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione is sourced from PubChem (CID 90865737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).