(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid

C34H38N2O9 — CID 59045429

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
SMILESCc1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12
InChIInChI=1S/C34H38N2O9/c1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42)/t29-,30-,31+,32-,34+/m0/s1
InChIKeyXBWMMPLZHKZKKG-DUDMTIKUSA-N
MW618.68 g/mol
LogP3.12
Rot. Bonds10

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 59045429) has the molecular formula C34H38N2O9 and a molecular weight of 618.68 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
PubChem CID59045429
Molecular FormulaC34H38N2O9
Molecular Weight618.68 g/mol
Exact Mass618.26
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
SMILESCc1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12
InChIInChI=1S/C34H38N2O9/c1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42)/t29-,30-,31+,32-,34+/m0/s1
InChIKeyXBWMMPLZHKZKKG-DUDMTIKUSA-N
XLogP3.12
TPSA154.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid (CID 59045429) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid is Cc1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is XBWMMPLZHKZKKG-DUDMTIKUSA-N. The full InChI is InChI=1S/C34H38N2O9/c1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42)/t29-,30-,31+,32-,34+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 618.68 g/mol, XLogP of 3.12, 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,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 59045429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).