[(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate

C44H56O19P- — CID 23421578

IUPAC[(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate
SMILESC=CCCCCCCCCOP(=O)([O-])O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H57O19P/c1-6-7-8-9-10-11-12-19-24-55-64(51,52)63-43-35(59-42(50)33-22-17-14-18-23-33)25-34(36(61-43)26-54-41(49)32-20-15-13-16-21-32)60-44-40(58-31(5)48)39(57-30(4)47)38(56-29(3)46)37(62-44)27-53-28(2)45/h6,13-18,20-23,34-40,43-44H,1,7-12,19,24-27H2,2-5H3,(H,51,52)/p-1/t34-,35-,36+,37+,38-,39-,40+,43+,44+/m0/s1
InChIKeyXBFOPEFRQUEEEM-RRSKNASDSA-M
MW919.89 g/mol
LogP5.07
Rot. Bonds24

About [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate

[(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate (PubChem CID 23421578) has the molecular formula C44H56O19P- and a molecular weight of 919.89 g/mol. Its IUPAC name is [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate.

Molecular Properties

Compound Name[(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate
PubChem CID23421578
Molecular FormulaC44H56O19P-
Molecular Weight919.89 g/mol
Exact Mass919.32
IUPAC Name[(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate
SMILESC=CCCCCCCCCOP(=O)([O-])O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H57O19P/c1-6-7-8-9-10-11-12-19-24-55-64(51,52)63-43-35(59-42(50)33-22-17-14-18-23-33)25-34(36(61-43)26-54-41(49)32-20-15-13-16-21-32)60-44-40(58-31(5)48)39(57-30(4)47)38(56-29(3)46)37(62-44)27-53-28(2)45/h6,13-18,20-23,34-40,43-44H,1,7-12,19,24-27H2,2-5H3,(H,51,52)/p-1/t34-,35-,36+,37+,38-,39-,40+,43+,44+/m0/s1
InChIKeyXBFOPEFRQUEEEM-RRSKNASDSA-M
XLogP5.07
TPSA244.08 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.89
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate with MolForge

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Launch Full Analysis

Related Compounds

dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium
CID 10843868
[(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11115186
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14840242
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 44557509
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate?
The IUPAC name of [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate (CID 23421578) is [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate.
What is the SMILES notation for [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate?
The canonical SMILES for [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate is C=CCCCCCCCCOP(=O)([O-])O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate?
The InChIKey is XBFOPEFRQUEEEM-RRSKNASDSA-M. The full InChI is InChI=1S/C44H57O19P/c1-6-7-8-9-10-11-12-19-24-55-64(51,52)63-43-35(59-42(50)33-22-17-14-18-23-33)25-34(36(61-43)26-54-41(49)32-20-15-13-16-21-32)60-44-40(58-31(5)48)39(57-30(4)47)38(56-29(3)46)37(62-44)27-53-28(2)45/h6,13-18,20-23,34-40,43-44H,1,7-12,19,24-27H2,2-5H3,(H,51,52)/p-1/t34-,35-,36+,37+,38-,39-,40+,43+,44+/m0/s1.
What are the key properties of [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate?
[(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate has a molecular weight of 919.89 g/mol, XLogP of 5.07, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6R)-3-benzoyloxy-6-(benzoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] dec-9-enyl phosphate is sourced from PubChem (CID 23421578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).