(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C21H40N2O12 — CID 101096250

IUPAC(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC1(C)O[C@H]([C@H](O)CN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)[C@@H]([C@H](O)CN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)O1
InChIInChI=1S/C21H40N2O12/c1-21(2)34-19(13(28)5-22-3-11(26)17(32)15(30)9(22)7-24)20(35-21)14(29)6-23-4-12(27)18(33)16(31)10(23)8-25/h9-20,24-33H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+/m0/s1
InChIKeyCVZFTIUZOMVYEW-GJDBSCNPSA-N
MW512.55 g/mol
LogP-6.25
Rot. Bonds8

About (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 101096250) has the molecular formula C21H40N2O12 and a molecular weight of 512.55 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID101096250
Molecular FormulaC21H40N2O12
Molecular Weight512.55 g/mol
Exact Mass512.26
IUPAC Name(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC1(C)O[C@H]([C@H](O)CN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)[C@@H]([C@H](O)CN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)O1
InChIInChI=1S/C21H40N2O12/c1-21(2)34-19(13(28)5-22-3-11(26)17(32)15(30)9(22)7-24)20(35-21)14(29)6-23-4-12(27)18(33)16(31)10(23)8-25/h9-20,24-33H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+/m0/s1
InChIKeyCVZFTIUZOMVYEW-GJDBSCNPSA-N
XLogP-6.25
TPSA227.24 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 5-6.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 101096250) is (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CC1(C)O[C@H]([C@H](O)CN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)[C@@H]([C@H](O)CN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)O1.
What is the InChIKey of (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is CVZFTIUZOMVYEW-GJDBSCNPSA-N. The full InChI is InChI=1S/C21H40N2O12/c1-21(2)34-19(13(28)5-22-3-11(26)17(32)15(30)9(22)7-24)20(35-21)14(29)6-23-4-12(27)18(33)16(31)10(23)8-25/h9-20,24-33H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 512.55 g/mol, XLogP of -6.25, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 101096250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).