(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate

C21H25NO15-2 — CID 122706642

IUPAC(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate
SMILESO=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1
InChIInChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/p-2/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1
InChIKeyNSZZLJRPLSVZFT-RZVKFFEFSA-L
MW531.42 g/mol
LogP-6.76
Rot. Bonds7

About (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate

(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 122706642) has the molecular formula C21H25NO15-2 and a molecular weight of 531.42 g/mol. Its IUPAC name is (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID122706642
Molecular FormulaC21H25NO15-2
Molecular Weight531.42 g/mol
Exact Mass531.12
IUPAC Name(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate
SMILESO=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1
InChIInChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/p-2/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1
InChIKeyNSZZLJRPLSVZFT-RZVKFFEFSA-L
XLogP-6.76
TPSA270.82 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 5-6.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate (CID 122706642) is (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate is O=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1.
What is the InChIKey of (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is NSZZLJRPLSVZFT-RZVKFFEFSA-L. The full InChI is InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/p-2/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1.
What are the key properties of (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate?
(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 531.42 g/mol, XLogP of -6.76, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 122706642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).