(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C17H31NO12 — CID 118753217

IUPAC(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[14C@H]3[14C@H](O)[14CH2]N[14C@@H]3[14CH2]O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H31NO12/c1-5-9(22)10(23)12(25)16(27-5)30-15-8(4-20)28-17(13(26)11(15)24)29-14-6(3-19)18-2-7(14)21/h5-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1/i2+2,3+2,6+2,7+2,14+2
InChIKeyWLDBVPWSCOUGQI-WUHYZKQDSA-N
MW451.39 g/mol
LogP-5.65
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 118753217) has the molecular formula C17H31NO12 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID118753217
Molecular FormulaC17H31NO12
Molecular Weight451.39 g/mol
Exact Mass451.20
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[14C@H]3[14C@H](O)[14CH2]N[14C@@H]3[14CH2]O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H31NO12/c1-5-9(22)10(23)12(25)16(27-5)30-15-8(4-20)28-17(13(26)11(15)24)29-14-6(3-19)18-2-7(14)21/h5-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1/i2+2,3+2,6+2,7+2,14+2
InChIKeyWLDBVPWSCOUGQI-WUHYZKQDSA-N
XLogP-5.65
TPSA210.79 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500451.39
LogP ≤ 5-5.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 118753217) is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[14C@H]3[14C@H](O)[14CH2]N[14C@@H]3[14CH2]O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is WLDBVPWSCOUGQI-WUHYZKQDSA-N. The full InChI is InChI=1S/C17H31NO12/c1-5-9(22)10(23)12(25)16(27-5)30-15-8(4-20)28-17(13(26)11(15)24)29-14-6(3-19)18-2-7(14)21/h5-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1/i2+2,3+2,6+2,7+2,14+2.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 451.39 g/mol, XLogP of -5.65, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 118753217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).