(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide

C43H77NO13 — CID 165257164

IUPAC(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide
SMILESCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H77NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-35(48)44-31(32(47)26-24-22-20-12-10-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h10,12,15-16,24,26,31-34,36-43,45-47,49-53H,3-9,11,13-14,17-23,25,27-30H2,1-2H3,(H,44,48)/b12-10+,16-15-,26-24+
InChIKeyMSDYVPWXVSLVEJ-YGVHOJINSA-N
MW816.08 g/mol
LogP3.59
Rot. Bonds31

About (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide

(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide (PubChem CID 165257164) has the molecular formula C43H77NO13 and a molecular weight of 816.08 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide
PubChem CID165257164
Molecular FormulaC43H77NO13
Molecular Weight816.08 g/mol
Exact Mass815.54
IUPAC Name(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide
SMILESCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H77NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-35(48)44-31(32(47)26-24-22-20-12-10-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h10,12,15-16,24,26,31-34,36-43,45-47,49-53H,3-9,11,13-14,17-23,25,27-30H2,1-2H3,(H,44,48)/b12-10+,16-15-,26-24+
InChIKeyMSDYVPWXVSLVEJ-YGVHOJINSA-N
XLogP3.59
TPSA227.86 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.08
LogP ≤ 53.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide with MolForge

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Related Compounds

(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octacos-17-enamide
CID 165295002
(Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide
CID 165226153
(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide
CID 165246630
(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]icos-11-enamide
CID 165261648
(Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide
CID 165204701
(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide
CID 165337184
(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]henicos-11-enamide
CID 165257148
N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide
CID 165181217
(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide
CID 165330157
(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide
CID 165197878
N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tritetracontanamide
CID 165274242
(Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8-dien-2-yl]icos-11-enamide
CID 165222683

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide (CID 165257164) is (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide is CCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide?
The InChIKey is MSDYVPWXVSLVEJ-YGVHOJINSA-N. The full InChI is InChI=1S/C43H77NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-35(48)44-31(32(47)26-24-22-20-12-10-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h10,12,15-16,24,26,31-34,36-43,45-47,49-53H,3-9,11,13-14,17-23,25,27-30H2,1-2H3,(H,44,48)/b12-10+,16-15-,26-24+.
What are the key properties of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide?
(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide has a molecular weight of 816.08 g/mol, XLogP of 3.59, 31 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]octadec-9-enamide is sourced from PubChem (CID 165257164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).