(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid

C35H40N2O9 — CID 18731770

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C35H40N2O9/c1-21-27-19-26(45-35-32(41)30(39)31(40)33(46-35)34(42)43)13-14-28(27)37(29(21)23-7-9-24(38)10-8-23)20-22-5-11-25(12-6-22)44-18-17-36-15-3-2-4-16-36/h5-14,19,30-33,35,38-41H,2-4,15-18,20H2,1H3,(H,42,43)/t30-,31-,32+,33-,35?/m0/s1
InChIKeyARLIOWRKWXOSSZ-WSIYWIBGSA-N
MW632.71 g/mol
LogP3.51
Rot. Bonds10

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid (PubChem CID 18731770) has the molecular formula C35H40N2O9 and a molecular weight of 632.71 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid
PubChem CID18731770
Molecular FormulaC35H40N2O9
Molecular Weight632.71 g/mol
Exact Mass632.27
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C35H40N2O9/c1-21-27-19-26(45-35-32(41)30(39)31(40)33(46-35)34(42)43)13-14-28(27)37(29(21)23-7-9-24(38)10-8-23)20-22-5-11-25(12-6-22)44-18-17-36-15-3-2-4-16-36/h5-14,19,30-33,35,38-41H,2-4,15-18,20H2,1H3,(H,42,43)/t30-,31-,32+,33-,35?/m0/s1
InChIKeyARLIOWRKWXOSSZ-WSIYWIBGSA-N
XLogP3.51
TPSA154.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid (CID 18731770) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid is Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid?
The InChIKey is ARLIOWRKWXOSSZ-WSIYWIBGSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-21-27-19-26(45-35-32(41)30(39)31(40)33(46-35)34(42)43)13-14-28(27)37(29(21)23-7-9-24(38)10-8-23)20-22-5-11-25(12-6-22)44-18-17-36-15-3-2-4-16-36/h5-14,19,30-33,35,38-41H,2-4,15-18,20H2,1H3,(H,42,43)/t30-,31-,32+,33-,35?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid has a molecular weight of 632.71 g/mol, XLogP of 3.51, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 18731770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).