2-[(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-(2-carboxyphenyl)propyl]benzoic acid

C48H60O14S — CID 122514739

IUPAC2-[(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-(2-carboxyphenyl)propyl]benzoic acid
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@H](Cc3ccccc3C(=O)O)c3ccccc3C(=O)O)[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/c1-30-39(60-33(17-15-23-59-46(54)47(2,3)4)27-48(30,5)62-42(49)28-57-6)26-40-38(29-63(55,56)34-18-9-8-10-19-34)43(58-7)41(61-40)25-32(35-20-13-14-22-37(35)45(52)53)24-31-16-11-12-21-36(31)44(50)51/h8-14,16,18-22,32-33,38-41,43H,1,15,17,23-29H2,2-7H3,(H,50,51)(H,52,53)/t32-,33-,38-,39+,40-,41+,43+,48+/m0/s1
InChIKeyBKCREGFVJPUVFB-ROFLCMEESA-N
MW893.06 g/mol
LogP7.09
Rot. Bonds20

About 2-[(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-(2-carboxyphenyl)propyl]benzoic acid

2-[(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-(2-carboxyphenyl)propyl]benzoic acid (PubChem CID 122514739) has the molecular formula C48H60O14S and a molecular weight of 893.06 g/mol. Its IUPAC name is 2-[(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-(2-carboxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-[(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-(2-carboxyphenyl)propyl]benzoic acid
PubChem CID122514739
Molecular FormulaC48H60O14S
Molecular Weight893.06 g/mol
Exact Mass892.37
IUPAC Name2-[(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-(2-carboxyphenyl)propyl]benzoic acid
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@H](Cc3ccccc3C(=O)O)c3ccccc3C(=O)O)[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/c1-30-39(60-33(17-15-23-59-46(54)47(2,3)4)27-48(30,5)62-42(49)28-57-6)26-40-38(29-63(55,56)34-18-9-8-10-19-34)43(58-7)41(61-40)25-32(35-20-13-14-22-37(35)45(52)53)24-31-16-11-12-21-36(31)44(50)51/h8-14,16,18-22,32-33,38-41,43H,1,15,17,23-29H2,2-7H3,(H,50,51)(H,52,53)/t32-,33-,38-,39+,40-,41+,43+,48+/m0/s1
InChIKeyBKCREGFVJPUVFB-ROFLCMEESA-N
XLogP7.09
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(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-(2-carboxyphenyl)propyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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-(2-carboxyphenyl)propyl]benzoic acid?
The IUPAC name of 2-[(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-(2-carboxyphenyl)propyl]benzoic acid (CID 122514739) is 2-[(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-(2-carboxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 2-[(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-(2-carboxyphenyl)propyl]benzoic acid?
The canonical SMILES for 2-[(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-(2-carboxyphenyl)propyl]benzoic acid is C=C1[C@@H](C[C@@H]2O[C@H](C[C@H](Cc3ccccc3C(=O)O)c3ccccc3C(=O)O)[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 2-[(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-(2-carboxyphenyl)propyl]benzoic acid?
The InChIKey is BKCREGFVJPUVFB-ROFLCMEESA-N. The full InChI is InChI=1S/C48H60O14S/c1-30-39(60-33(17-15-23-59-46(54)47(2,3)4)27-48(30,5)62-42(49)28-57-6)26-40-38(29-63(55,56)34-18-9-8-10-19-34)43(58-7)41(61-40)25-32(35-20-13-14-22-37(35)45(52)53)24-31-16-11-12-21-36(31)44(50)51/h8-14,16,18-22,32-33,38-41,43H,1,15,17,23-29H2,2-7H3,(H,50,51)(H,52,53)/t32-,33-,38-,39+,40-,41+,43+,48+/m0/s1.
What are the key properties of 2-[(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-(2-carboxyphenyl)propyl]benzoic acid?
2-[(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-(2-carboxyphenyl)propyl]benzoic acid has a molecular weight of 893.06 g/mol, XLogP of 7.09, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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-(2-carboxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 122514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).