[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C51H86O12S — CID 134744803

IUPAC[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(53)62-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)41-60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-17,19-20,23,27,29,44-45,48-51,54-56H,3-7,9,12,15,18,21-22,24-26,28,30-43H2,1-2H3,(H,57,58,59)/b10-8+,13-11+,16-14+,19-17+,23-20+,29-27+/t44-,45-,48-,49?,50?,51+/m1/s1
InChIKeyKQVTYOREKRBTRD-RIMORAQUSA-N
MW923.30 g/mol
LogP10.67
Rot. Bonds40

About [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134744803) has the molecular formula C51H86O12S and a molecular weight of 923.30 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID134744803
Molecular FormulaC51H86O12S
Molecular Weight923.30 g/mol
Exact Mass922.58
IUPAC Name[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(53)62-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)41-60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-17,19-20,23,27,29,44-45,48-51,54-56H,3-7,9,12,15,18,21-22,24-26,28,30-43H2,1-2H3,(H,57,58,59)/b10-8+,13-11+,16-14+,19-17+,23-20+,29-27+/t44-,45-,48-,49?,50?,51+/m1/s1
InChIKeyKQVTYOREKRBTRD-RIMORAQUSA-N
XLogP10.67
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.30
LogP ≤ 510.67
H-Bond Donors ≤ 54
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 [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 138292913
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134777466
[(2S,3S,6S)-6-[(2S)-3-hexadecanoyloxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134774760
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134774124
[(2S,3S,6S)-6-[(2S)-3-hexacosanoyloxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134729905
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134764078
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134739893
[(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134725337
[6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 138167838
[(2S,3S,6S)-6-[(2S)-2,3-bis[[(11E,14E)-icosa-11,14-dienoyl]oxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134740782
[3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 138145385
[6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 138157326

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134744803) is [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is KQVTYOREKRBTRD-RIMORAQUSA-N. The full InChI is InChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(53)62-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)41-60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-17,19-20,23,27,29,44-45,48-51,54-56H,3-7,9,12,15,18,21-22,24-26,28,30-43H2,1-2H3,(H,57,58,59)/b10-8+,13-11+,16-14+,19-17+,23-20+,29-27+/t44-,45-,48-,49?,50?,51+/m1/s1.
What are the key properties of [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 923.30 g/mol, XLogP of 10.67, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134744803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).