[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate

C59H108O8 — CID 91541744

IUPAC[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C59H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(62)59(58(66)57(65)53(61)52-60,55(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-56(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,53,57-58,60-61,65-66H,4-24,31-52H2,1-3H3/t53-,57+,58-,59?/m1/s1
InChIKeyYKEHAPSOPHXYES-GDYSOXQCSA-N
MW945.50 g/mol
LogP15.59
Rot. Bonds52

About [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate

[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate (PubChem CID 91541744) has the molecular formula C59H108O8 and a molecular weight of 945.50 g/mol. Its IUPAC name is [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate.

Molecular Properties

Compound Name[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate
PubChem CID91541744
Molecular FormulaC59H108O8
Molecular Weight945.50 g/mol
Exact Mass944.80
IUPAC Name[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C59H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(62)59(58(66)57(65)53(61)52-60,55(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-56(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,53,57-58,60-61,65-66H,4-24,31-52H2,1-3H3/t53-,57+,58-,59?/m1/s1
InChIKeyYKEHAPSOPHXYES-GDYSOXQCSA-N
XLogP15.59
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.50
LogP ≤ 515.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate?
The IUPAC name of [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate (CID 91541744) is [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate.
What is the SMILES notation for [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate?
The canonical SMILES for [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate?
The InChIKey is YKEHAPSOPHXYES-GDYSOXQCSA-N. The full InChI is InChI=1S/C59H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(62)59(58(66)57(65)53(61)52-60,55(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-56(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,53,57-58,60-61,65-66H,4-24,31-52H2,1-3H3/t53-,57+,58-,59?/m1/s1.
What are the key properties of [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate?
[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate has a molecular weight of 945.50 g/mol, XLogP of 15.59, 52 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate is sourced from PubChem (CID 91541744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).