[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate

C66H118O14 — CID 20841715

IUPAC[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C66H118O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(70)76-62-60(73)55(52-67)75-65(63(62)77-58(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80-66(54-69)64(61(74)56(53-68)79-66)78-59(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55-56,60-65,67-69,73-74H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1
InChIKeyOWPUQRWFRFKAKG-WVKZOJLMSA-N
MW1135.66 g/mol
LogP14.37
Rot. Bonds53

About [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate

[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate (PubChem CID 20841715) has the molecular formula C66H118O14 and a molecular weight of 1135.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate
PubChem CID20841715
Molecular FormulaC66H118O14
Molecular Weight1135.66 g/mol
Exact Mass1134.85
IUPAC Name[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C66H118O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(70)76-62-60(73)55(52-67)75-65(63(62)77-58(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80-66(54-69)64(61(74)56(53-68)79-66)78-59(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55-56,60-65,67-69,73-74H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1
InChIKeyOWPUQRWFRFKAKG-WVKZOJLMSA-N
XLogP14.37
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds53
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.66
LogP ≤ 514.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate (CID 20841715) is [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate?
The InChIKey is OWPUQRWFRFKAKG-WVKZOJLMSA-N. The full InChI is InChI=1S/C66H118O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(70)76-62-60(73)55(52-67)75-65(63(62)77-58(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80-66(54-69)64(61(74)56(53-68)79-66)78-59(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55-56,60-65,67-69,73-74H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate?
[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate has a molecular weight of 1135.66 g/mol, XLogP of 14.37, 53 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 20841715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).