19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione

C39H68O5 — CID 173372072

IUPAC19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(O)C(O)C(O)C(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)37(42)39(44)38(43)36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-39,42-44H,3-10,15-16,21-34H2,1-2H3
InChIKeyIXXJTYMESJXCLR-UHFFFAOYSA-N
MW616.97 g/mol
LogP9.83
Rot. Bonds32

About 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione

19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione (PubChem CID 173372072) has the molecular formula C39H68O5 and a molecular weight of 616.97 g/mol. Its IUPAC name is 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione.

Molecular Properties

Compound Name19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
PubChem CID173372072
Molecular FormulaC39H68O5
Molecular Weight616.97 g/mol
Exact Mass616.51
IUPAC Name19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(O)C(O)C(O)C(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)37(42)39(44)38(43)36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-39,42-44H,3-10,15-16,21-34H2,1-2H3
InChIKeyIXXJTYMESJXCLR-UHFFFAOYSA-N
XLogP9.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053
5,6,7-trihydroxytricosane-4,8-dione
CID 90387204
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(2S,3R,8Z,11Z,14Z,17Z)-2-amino-1,3-dihydroxytricosa-8,11,14,17-tetraen-4-one
CID 124674987
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
heptacosa-14,17-dienoic acid
CID 169276989
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782

Frequently Asked Questions

What is the IUPAC name of 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione?
The IUPAC name of 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione (CID 173372072) is 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione.
What is the SMILES notation for 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione?
The canonical SMILES for 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione is CCCCCC=CCC=CCCCCCCCC(=O)C(O)C(O)C(O)C(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione?
The InChIKey is IXXJTYMESJXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)37(42)39(44)38(43)36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-39,42-44H,3-10,15-16,21-34H2,1-2H3.
What are the key properties of 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione?
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione has a molecular weight of 616.97 g/mol, XLogP of 9.83, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione is sourced from PubChem (CID 173372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).