[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C48H60O14S — CID 122514727

IUPAC[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C48H60O14S/c1-32-39(59-35(22-17-25-57-46(52)47(2,3)4)28-48(32,5)62-42(49)30-55-6)27-40-38(31-63(53,54)37-23-15-10-16-24-37)43(56-7)41(61-40)26-36(60-45(51)34-20-13-9-14-21-34)29-58-44(50)33-18-11-8-12-19-33/h8-16,18-21,23-24,35-36,38-41,43H,1,17,22,25-31H2,2-7H3/t35-,36-,38-,39+,40-,41+,43+,48+/m0/s1
InChIKeyYRAPILQXWZHKDC-ZQPVWHKOSA-N
MW893.06 g/mol
LogP6.75
Rot. Bonds20

About [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 122514727) has the molecular formula C48H60O14S and a molecular weight of 893.06 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID122514727
Molecular FormulaC48H60O14S
Molecular Weight893.06 g/mol
Exact Mass892.37
IUPAC Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C48H60O14S/c1-32-39(59-35(22-17-25-57-46(52)47(2,3)4)28-48(32,5)62-42(49)30-55-6)27-40-38(31-63(53,54)37-23-15-10-16-24-37)43(56-7)41(61-40)26-36(60-45(51)34-20-13-9-14-21-34)29-58-44(50)33-18-11-8-12-19-33/h8-16,18-21,23-24,35-36,38-41,43H,1,17,22,25-31H2,2-7H3/t35-,36-,38-,39+,40-,41+,43+,48+/m0/s1
InChIKeyYRAPILQXWZHKDC-ZQPVWHKOSA-N
XLogP6.75
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 56.75
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'}

Analyze [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 122514727) is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=C1[C@@H](C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is YRAPILQXWZHKDC-ZQPVWHKOSA-N. The full InChI is InChI=1S/C48H60O14S/c1-32-39(59-35(22-17-25-57-46(52)47(2,3)4)28-48(32,5)62-42(49)30-55-6)27-40-38(31-63(53,54)37-23-15-10-16-24-37)43(56-7)41(61-40)26-36(60-45(51)34-20-13-9-14-21-34)29-58-44(50)33-18-11-8-12-19-33/h8-16,18-21,23-24,35-36,38-41,43H,1,17,22,25-31H2,2-7H3/t35-,36-,38-,39+,40-,41+,43+,48+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 893.06 g/mol, XLogP of 6.75, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 122514727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).