1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate

C86H166O10 — CID 90922213

IUPAC1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1
InChIKeyLITMFGVPUPMOEV-ROQZHILASA-N
MW1360.26 g/mol
LogP25.14
Rot. Bonds77

About 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate

1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate (PubChem CID 90922213) has the molecular formula C86H166O10 and a molecular weight of 1360.26 g/mol. Its IUPAC name is 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate.

Molecular Properties

Compound Name1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate
PubChem CID90922213
Molecular FormulaC86H166O10
Molecular Weight1360.26 g/mol
Exact Mass1359.25
IUPAC Name1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1
InChIKeyLITMFGVPUPMOEV-ROQZHILASA-N
XLogP25.14
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds77
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.26
LogP ≤ 525.14
H-Bond Donors ≤ 55
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 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate?
The IUPAC name of 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate (CID 90922213) is 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate.
What is the SMILES notation for 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate?
The canonical SMILES for 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate is CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate?
The InChIKey is LITMFGVPUPMOEV-ROQZHILASA-N. The full InChI is InChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1.
What are the key properties of 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate?
1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate has a molecular weight of 1360.26 g/mol, XLogP of 25.14, 77 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonadecan-2-yl 39-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] 38-docosyl-37-hydroxynonatriacont-19-enedioate is sourced from PubChem (CID 90922213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).