[3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate

C49H86O12 — CID 134548462

IUPAC[3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate
SMILESC=CC(=O)COC(CCCCCCCCCCC(=O)COC(CCOC(=O)CCCCCCCCCC(O)COC(=O)C=C)COC(=O)CCCC)CC(O)CCCCCC
InChIInChI=1S/C49H86O12/c1-5-9-11-23-28-42(51)36-45(58-37-41(50)7-3)31-26-21-17-13-12-15-19-24-29-43(52)38-59-46(40-61-49(56)32-10-6-2)34-35-57-48(55)33-27-22-18-14-16-20-25-30-44(53)39-60-47(54)8-4/h7-8,42,44-46,51,53H,3-6,9-40H2,1-2H3
InChIKeyIAWQVYTYRZUYHP-UHFFFAOYSA-N
MW867.21 g/mol
LogP9.97
Rot. Bonds46

About [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate

[3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate (PubChem CID 134548462) has the molecular formula C49H86O12 and a molecular weight of 867.21 g/mol. Its IUPAC name is [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate.

Molecular Properties

Compound Name[3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate
PubChem CID134548462
Molecular FormulaC49H86O12
Molecular Weight867.21 g/mol
Exact Mass866.61
IUPAC Name[3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate
SMILESC=CC(=O)COC(CCCCCCCCCCC(=O)COC(CCOC(=O)CCCCCCCCCC(O)COC(=O)C=C)COC(=O)CCCC)CC(O)CCCCCC
InChIInChI=1S/C49H86O12/c1-5-9-11-23-28-42(51)36-45(58-37-41(50)7-3)31-26-21-17-13-12-15-19-24-29-43(52)38-59-46(40-61-49(56)32-10-6-2)34-35-57-48(55)33-27-22-18-14-16-20-25-30-44(53)39-60-47(54)8-4/h7-8,42,44-46,51,53H,3-6,9-40H2,1-2H3
InChIKeyIAWQVYTYRZUYHP-UHFFFAOYSA-N
XLogP9.97
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.21
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate?
The IUPAC name of [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate (CID 134548462) is [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate.
What is the SMILES notation for [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate?
The canonical SMILES for [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate is C=CC(=O)COC(CCCCCCCCCCC(=O)COC(CCOC(=O)CCCCCCCCCC(O)COC(=O)C=C)COC(=O)CCCC)CC(O)CCCCCC.
What is the InChIKey of [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate?
The InChIKey is IAWQVYTYRZUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O12/c1-5-9-11-23-28-42(51)36-45(58-37-41(50)7-3)31-26-21-17-13-12-15-19-24-29-43(52)38-59-46(40-61-49(56)32-10-6-2)34-35-57-48(55)33-27-22-18-14-16-20-25-30-44(53)39-60-47(54)8-4/h7-8,42,44-46,51,53H,3-6,9-40H2,1-2H3.
What are the key properties of [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate?
[3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate has a molecular weight of 867.21 g/mol, XLogP of 9.97, 46 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[15-hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate is sourced from PubChem (CID 134548462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).