2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid

C38H69NO12S — CID 162844378

IUPAC2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid
SMILESCCCCC/C=C/[C@H](O)CCCCC/C=C/[C@H](CCCCCCCC(=O)O[C@H](C)C[C@H](O)[C@H](O)C[C@H](O)CCC(=O)NCCS(=O)(=O)O)OC(C)=O
InChIInChI=1S/C38H69NO12S/c1-4-5-6-9-14-19-32(41)20-15-10-7-11-16-21-34(51-31(3)40)22-17-12-8-13-18-23-38(46)50-30(2)28-35(43)36(44)29-33(42)24-25-37(45)39-26-27-52(47,48)49/h14,16,19,21,30,32-36,41-44H,4-13,15,17-18,20,22-29H2,1-3H3,(H,39,45)(H,47,48,49)/b19-14+,21-16+/t30-,32+,33-,34-,35+,36-/m1/s1
InChIKeyYKCSKYFYYUFOQO-WWAPFYRDSA-N
MW764.03 g/mol
LogP5.23
Rot. Bonds33

About 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid

2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid (PubChem CID 162844378) has the molecular formula C38H69NO12S and a molecular weight of 764.03 g/mol. Its IUPAC name is 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid
PubChem CID162844378
Molecular FormulaC38H69NO12S
Molecular Weight764.03 g/mol
Exact Mass763.45
IUPAC Name2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid
SMILESCCCCC/C=C/[C@H](O)CCCCC/C=C/[C@H](CCCCCCCC(=O)O[C@H](C)C[C@H](O)[C@H](O)C[C@H](O)CCC(=O)NCCS(=O)(=O)O)OC(C)=O
InChIInChI=1S/C38H69NO12S/c1-4-5-6-9-14-19-32(41)20-15-10-7-11-16-21-34(51-31(3)40)22-17-12-8-13-18-23-38(46)50-30(2)28-35(43)36(44)29-33(42)24-25-37(45)39-26-27-52(47,48)49/h14,16,19,21,30,32-36,41-44H,4-13,15,17-18,20,22-29H2,1-3H3,(H,39,45)(H,47,48,49)/b19-14+,21-16+/t30-,32+,33-,34-,35+,36-/m1/s1
InChIKeyYKCSKYFYYUFOQO-WWAPFYRDSA-N
XLogP5.23
TPSA216.99 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 55.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid
CID 173208694
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid
CID 164501483
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid (CID 162844378) is 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid is CCCCC/C=C/[C@H](O)CCCCC/C=C/[C@H](CCCCCCCC(=O)O[C@H](C)C[C@H](O)[C@H](O)C[C@H](O)CCC(=O)NCCS(=O)(=O)O)OC(C)=O.
What is the InChIKey of 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid?
The InChIKey is YKCSKYFYYUFOQO-WWAPFYRDSA-N. The full InChI is InChI=1S/C38H69NO12S/c1-4-5-6-9-14-19-32(41)20-15-10-7-11-16-21-34(51-31(3)40)22-17-12-8-13-18-23-38(46)50-30(2)28-35(43)36(44)29-33(42)24-25-37(45)39-26-27-52(47,48)49/h14,16,19,21,30,32-36,41-44H,4-13,15,17-18,20,22-29H2,1-3H3,(H,39,45)(H,47,48,49)/b19-14+,21-16+/t30-,32+,33-,34-,35+,36-/m1/s1.
What are the key properties of 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid?
2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid has a molecular weight of 764.03 g/mol, XLogP of 5.23, 33 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 162844378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).