[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C48H60O14S — CID 131974763

IUPAC[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESCOCC(=O)OC[C@@H]1C(C)=C[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]1C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C48H60O14S/c1-32-25-35(21-16-24-57-47(52)48(2,3)4)60-40(38(32)29-58-43(49)30-55-5)27-41-39(31-63(53,54)37-22-14-9-15-23-37)44(56-6)42(62-41)26-36(61-46(51)34-19-12-8-13-20-34)28-59-45(50)33-17-10-7-11-18-33/h7-15,17-20,22-23,25,35-36,38-42,44H,16,21,24,26-31H2,1-6H3/t35-,36?,38+,39-,40+,41-,42+,44+/m0/s1
InChIKeyDPJPENKEIQNIGK-ALZLOPOBSA-N
MW893.06 g/mol
LogP6.61
Rot. Bonds21

About [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 131974763) has the molecular formula C48H60O14S and a molecular weight of 893.06 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID131974763
Molecular FormulaC48H60O14S
Molecular Weight893.06 g/mol
Exact Mass892.37
IUPAC Name[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESCOCC(=O)OC[C@@H]1C(C)=C[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]1C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C48H60O14S/c1-32-25-35(21-16-24-57-47(52)48(2,3)4)60-40(38(32)29-58-43(49)30-55-5)27-41-39(31-63(53,54)37-22-14-9-15-23-37)44(56-6)42(62-41)26-36(61-46(51)34-19-12-8-13-20-34)28-59-45(50)33-17-10-7-11-18-33/h7-15,17-20,22-23,25,35-36,38-42,44H,16,21,24,26-31H2,1-6H3/t35-,36?,38+,39-,40+,41-,42+,44+/m0/s1
InChIKeyDPJPENKEIQNIGK-ALZLOPOBSA-N
XLogP6.61
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 56.61
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 131974763) is [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is COCC(=O)OC[C@@H]1C(C)=C[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]1C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is DPJPENKEIQNIGK-ALZLOPOBSA-N. The full InChI is InChI=1S/C48H60O14S/c1-32-25-35(21-16-24-57-47(52)48(2,3)4)60-40(38(32)29-58-43(49)30-55-5)27-41-39(31-63(53,54)37-22-14-9-15-23-37)44(56-6)42(62-41)26-36(61-46(51)34-19-12-8-13-20-34)28-59-45(50)33-17-10-7-11-18-33/h7-15,17-20,22-23,25,35-36,38-42,44H,16,21,24,26-31H2,1-6H3/t35-,36?,38+,39-,40+,41-,42+,44+/m0/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 893.06 g/mol, XLogP of 6.61, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 131974763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).