(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid

C34H35NO10S — CID 46782843

About (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid

(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid (PubChem CID 46782843) has the molecular formula C34H35NO10S and a molecular weight of 649.72 g/mol. Its IUPAC name is (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 46782843
• Molecular Formula: C34H35NO10S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.20
• IUPAC Name: (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
• SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
• InChI: InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30-,31?,34+/m0/s1
• InChIKey: MZPMSLSINDGEPM-VVQGUYCYSA-N
• XLogP: 3.64
• TPSA: 166.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid (CID 46782843) is (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid.

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

The canonical SMILES for (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc12.

What is the InChIKey of (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is MZPMSLSINDGEPM-VVQGUYCYSA-N. The full InChI is InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30-,31?,34+/m0/s1.

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

(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 649.72 g/mol, XLogP of 3.64, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 46782843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).