(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide

C43H81NO10 — CID 138124526

IUPAC(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C43H81NO10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(46)38(48)34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)44-42(52)36(47)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,22-24,34-41,43,45-51H,3-19,21,25-33H2,1-2H3,(H,44,52)/b23-20-,24-22+
InChIKeyBBDDJMJJFDMNLY-JVVTXYFXSA-N
MW772.12 g/mol
LogP6.28
Rot. Bonds35

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide (PubChem CID 138124526) has the molecular formula C43H81NO10 and a molecular weight of 772.12 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide
PubChem CID138124526
Molecular FormulaC43H81NO10
Molecular Weight772.12 g/mol
Exact Mass771.59
IUPAC Name(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C43H81NO10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(46)38(48)34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)44-42(52)36(47)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,22-24,34-41,43,45-51H,3-19,21,25-33H2,1-2H3,(H,44,52)/b23-20-,24-22+
InChIKeyBBDDJMJJFDMNLY-JVVTXYFXSA-N
XLogP6.28
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.12
LogP ≤ 56.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide?
The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide (CID 138124526) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide.
What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide?
The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide is CCCCCCCC/C=C\CCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide?
The InChIKey is BBDDJMJJFDMNLY-JVVTXYFXSA-N. The full InChI is InChI=1S/C43H81NO10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(46)38(48)34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)44-42(52)36(47)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,22-24,34-41,43,45-51H,3-19,21,25-33H2,1-2H3,(H,44,52)/b23-20-,24-22+.
What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide?
(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide has a molecular weight of 772.12 g/mol, XLogP of 6.28, 35 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxyhexadec-7-enamide is sourced from PubChem (CID 138124526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).