[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate

C28H56O7 — CID 71761995

IUPAC[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CCO)OC(C)=O
InChIInChI=1S/C28H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(35-23(2)30)22-27(34)21-26(33)20-25(32)19-24(31)17-18-29/h24-29,31-34H,3-22H2,1-2H3/t24-,25-,26-,27-,28-/m0/s1
InChIKeySTRWOHNVFAKPEX-XLIKFSOKSA-N
MW504.75 g/mol
LogP4.79
Rot. Bonds25

About [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate

[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate (PubChem CID 71761995) has the molecular formula C28H56O7 and a molecular weight of 504.75 g/mol. Its IUPAC name is [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate
PubChem CID71761995
Molecular FormulaC28H56O7
Molecular Weight504.75 g/mol
Exact Mass504.40
IUPAC Name[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CCO)OC(C)=O
InChIInChI=1S/C28H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(35-23(2)30)22-27(34)21-26(33)20-25(32)19-24(31)17-18-29/h24-29,31-34H,3-22H2,1-2H3/t24-,25-,26-,27-,28-/m0/s1
InChIKeySTRWOHNVFAKPEX-XLIKFSOKSA-N
XLogP4.79
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.75
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate?
The IUPAC name of [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate (CID 71761995) is [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate.
What is the SMILES notation for [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate?
The canonical SMILES for [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate is CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CCO)OC(C)=O.
What is the InChIKey of [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate?
The InChIKey is STRWOHNVFAKPEX-XLIKFSOKSA-N. The full InChI is InChI=1S/C28H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(35-23(2)30)22-27(34)21-26(33)20-25(32)19-24(31)17-18-29/h24-29,31-34H,3-22H2,1-2H3/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate?
[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate has a molecular weight of 504.75 g/mol, XLogP of 4.79, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate is sourced from PubChem (CID 71761995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).