2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid

C43H76O9 — CID 90159657

IUPAC2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OC(CC(=O)O)C(=O)O)(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C43H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(45)43(40(47)36-44,52-37(42(50)51)35-41(48)49)39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,44,47H,3-16,21-36H2,1-2H3,(H,48,49)(H,50,51)/b19-17-,20-18-/t37?,40-/m0/s1
InChIKeyHBRNEHAKXMVHFY-PMKIQNHDSA-N
MW737.07 g/mol
LogP10.24
Rot. Bonds39

About 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid

2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid (PubChem CID 90159657) has the molecular formula C43H76O9 and a molecular weight of 737.07 g/mol. Its IUPAC name is 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid
PubChem CID90159657
Molecular FormulaC43H76O9
Molecular Weight737.07 g/mol
Exact Mass736.55
IUPAC Name2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OC(CC(=O)O)C(=O)O)(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C43H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(45)43(40(47)36-44,52-37(42(50)51)35-41(48)49)39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,44,47H,3-16,21-36H2,1-2H3,(H,48,49)(H,50,51)/b19-17-,20-18-/t37?,40-/m0/s1
InChIKeyHBRNEHAKXMVHFY-PMKIQNHDSA-N
XLogP10.24
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid?
The IUPAC name of 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid (CID 90159657) is 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid.
What is the SMILES notation for 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid?
The canonical SMILES for 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(OC(CC(=O)O)C(=O)O)(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)CO.
What is the InChIKey of 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid?
The InChIKey is HBRNEHAKXMVHFY-PMKIQNHDSA-N. The full InChI is InChI=1S/C43H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(45)43(40(47)36-44,52-37(42(50)51)35-41(48)49)39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,44,47H,3-16,21-36H2,1-2H3,(H,48,49)(H,50,51)/b19-17-,20-18-/t37?,40-/m0/s1.
What are the key properties of 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid?
2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid has a molecular weight of 737.07 g/mol, XLogP of 10.24, 39 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid is sourced from PubChem (CID 90159657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).