[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid

C87H94BBrN4O16S3 — CID 158671994

About [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid

[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid (PubChem CID 158671994) has the molecular formula C87H94BBrN4O16S3 and a molecular weight of 1638.64 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid
• PubChem CID: 158671994
• Molecular Formula: C87H94BBrN4O16S3
• Molecular Weight: 1638.64 g/mol
• Exact Mass: 1636.51
• IUPAC Name: [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid
• SMILES: CC[C@@H]1CC(OC(C)=O)[C@@H](OC(C)=O)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2Br)O1.CC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2C2=NCC=C2)O1.Cc1cc(C2=NCC=C2)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1.OB(O)c1ccn[nH]1
• InChI: InChI=1S/C31H33NO5S.C27H29BrO5S.C26H27NO4S.C3H5BN2O2/c1-5-23-17-28(35-19(3)33)31(36-20(4)34)30(37-23)26-16-22(18(2)13-25(26)27-10-8-12-32-27)15-24-14-21-9-6-7-11-29(21)38-24;1-5-20-14-24(31-16(3)29)27(32-17(4)30)26(33-20)22-13-19(15(2)10-23(22)28)12-21-11-18-8-6-7-9-25(18)34-21;1-15-9-20(22-6-4-8-27-22)21(26-25(30)23(29)13-18(14-28)31-26)12-17(15)11-19-10-16-5-2-3-7-24(16)32-19;7-4(8)3-1-2-5-6-3/h6-11,13-14,16,23,28,30-31H,5,12,15,17H2,1-4H3;6-11,13,20,24,26-27H,5,12,14H2,1-4H3;2-7,9-10,12,18,23,25-26,28-30H,8,11,13-14H2,1H3;1-2,7-8H,(H,5,6)/t23-,28+,30+,31-;20-,24?,26+,27-;18-,23-,25+,26-;/m110./s1
• InChIKey: IEBGTECGGLTAAT-FZCVDXLFSA-N
• XLogP: 14.72
• TPSA: 287.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1638.64
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid?

The IUPAC name of [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid (CID 158671994) is [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid.

What is the SMILES notation for [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid?

The canonical SMILES for [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid is CC[C@@H]1CC(OC(C)=O)[C@@H](OC(C)=O)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2Br)O1.CC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2C2=NCC=C2)O1.Cc1cc(C2=NCC=C2)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1.OB(O)c1ccn[nH]1.

What is the InChIKey of [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid?

The InChIKey is IEBGTECGGLTAAT-FZCVDXLFSA-N. The full InChI is InChI=1S/C31H33NO5S.C27H29BrO5S.C26H27NO4S.C3H5BN2O2/c1-5-23-17-28(35-19(3)33)31(36-20(4)34)30(37-23)26-16-22(18(2)13-25(26)27-10-8-12-32-27)15-24-14-21-9-6-7-11-29(21)38-24;1-5-20-14-24(31-16(3)29)27(32-17(4)30)26(33-20)22-13-19(15(2)10-23(22)28)12-21-11-18-8-6-7-9-25(18)34-21;1-15-9-20(22-6-4-8-27-22)21(26-25(30)23(29)13-18(14-28)31-26)12-17(15)11-19-10-16-5-2-3-7-24(16)32-19;7-4(8)3-1-2-5-6-3/h6-11,13-14,16,23,28,30-31H,5,12,15,17H2,1-4H3;6-11,13,20,24,26-27H,5,12,14H2,1-4H3;2-7,9-10,12,18,23,25-26,28-30H,8,11,13-14H2,1H3;1-2,7-8H,(H,5,6)/t23-,28+,30+,31-;20-,24?,26+,27-;18-,23-,25+,26-;/m110./s1.

What are the key properties of [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid?

[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid has a molecular weight of 1638.64 g/mol, XLogP of 14.72, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid is sourced from PubChem (CID 158671994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).