(2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C40H43NO16S — CID 124587553

IUPAC(2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)cc2)sc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-13-12-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)18-25(24)58-36(26)20-6-10-22(11-7-20)54-39-32(47)28(43)30(45)34(56-39)37(49)50/h4-13,18,28-35,39-40,43-48H,1-3,14-17H2,(H,49,50)(H,51,52)/t28-,29+,30-,31+,32-,33+,34-,35-,39+,40-/m1/s1
InChIKeyPCIAOPAUTIPRHI-YJSXUHNYSA-N
MW825.84 g/mol
LogP1.21
Rot. Bonds13

About (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 124587553) has the molecular formula C40H43NO16S and a molecular weight of 825.84 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID124587553
Molecular FormulaC40H43NO16S
Molecular Weight825.84 g/mol
Exact Mass825.23
IUPAC Name(2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)cc2)sc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-13-12-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)18-25(24)58-36(26)20-6-10-22(11-7-20)54-39-32(47)28(43)30(45)34(56-39)37(49)50/h4-13,18,28-35,39-40,43-48H,1-3,14-17H2,(H,49,50)(H,51,52)/t28-,29+,30-,31+,32-,33+,34-,35-,39+,40-/m1/s1
InChIKeyPCIAOPAUTIPRHI-YJSXUHNYSA-N
XLogP1.21
TPSA262.44 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.84
LogP ≤ 51.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(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
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
[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane;(2S,3S,4S,5R,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;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylic acid
CID 159443035
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[6-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10794840
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 124587553) is (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)cc2)sc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc12.
What is the InChIKey of (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PCIAOPAUTIPRHI-YJSXUHNYSA-N. The full InChI is InChI=1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-13-12-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)18-25(24)58-36(26)20-6-10-22(11-7-20)54-39-32(47)28(43)30(45)34(56-39)37(49)50/h4-13,18,28-35,39-40,43-48H,1-3,14-17H2,(H,49,50)(H,51,52)/t28-,29+,30-,31+,32-,33+,34-,35-,39+,40-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 825.84 g/mol, XLogP of 1.21, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-6-[4-[6-[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 124587553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).