methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate

C41H43NO13S — CID 169437505

About methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate

methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate (PubChem CID 169437505) has the molecular formula C41H43NO13S and a molecular weight of 789.86 g/mol. Its IUPAC name is methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate
• PubChem CID: 169437505
• Molecular Formula: C41H43NO13S
• Molecular Weight: 789.86 g/mol
• Exact Mass: 789.25
• IUPAC Name: methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](Oc2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c(-c4ccc(O)cc4)sc3c2)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C41H43NO13S/c1-23(43)51-35-36(52-24(2)44)38(53-25(3)45)41(55-37(35)40(48)49-4)54-30-16-17-31-32(22-30)56-39(27-8-12-28(46)13-9-27)33(31)34(47)26-10-14-29(15-11-26)50-21-20-42-18-6-5-7-19-42/h8-17,22,35-38,41,46H,5-7,18-21H2,1-4H3/t35-,36?,37?,38?,41-/m1/s1
• InChIKey: YTQUGBSKLJTRQN-WNNHPNHUSA-N
• XLogP: 5.44
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.86
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate (CID 169437505) is methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate is COC(=O)C1O[C@@H](Oc2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c(-c4ccc(O)cc4)sc3c2)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate?

The InChIKey is YTQUGBSKLJTRQN-WNNHPNHUSA-N. The full InChI is InChI=1S/C41H43NO13S/c1-23(43)51-35-36(52-24(2)44)38(53-25(3)45)41(55-37(35)40(48)49-4)54-30-16-17-31-32(22-30)56-39(27-8-12-28(46)13-9-27)33(31)34(47)26-10-14-29(15-11-26)50-21-20-42-18-6-5-7-19-42/h8-17,22,35-38,41,46H,5-7,18-21H2,1-4H3/t35-,36?,37?,38?,41-/m1/s1.

What are the key properties of methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate?

methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate has a molecular weight of 789.86 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 169437505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).