(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one

C21H27NO11 — CID 46944661

IUPAC(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one
SMILESO=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1
InChIKeyVYKGRASPXUUIKX-LGDVWLEWSA-N
MW469.44 g/mol
LogP-3.09
Rot. Bonds7

About (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one

(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one (PubChem CID 46944661) has the molecular formula C21H27NO11 and a molecular weight of 469.44 g/mol. Its IUPAC name is (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one
PubChem CID46944661
Molecular FormulaC21H27NO11
Molecular Weight469.44 g/mol
Exact Mass469.16
IUPAC Name(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one
SMILESO=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1
InChIKeyVYKGRASPXUUIKX-LGDVWLEWSA-N
XLogP-3.09
TPSA202.16 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.44
LogP ≤ 5-3.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one?
The IUPAC name of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one (CID 46944661) is (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one is O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one?
The InChIKey is VYKGRASPXUUIKX-LGDVWLEWSA-N. The full InChI is InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1.
What are the key properties of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one?
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one has a molecular weight of 469.44 g/mol, XLogP of -3.09, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one is sourced from PubChem (CID 46944661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).