[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate

C20H35NO13 — CID 147000869

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate
SMILESCC(C)CC(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H35NO13/c1-7(2)3-8(18(31)21-19-16(29)14(27)12(25)9(5-22)32-19)4-11(24)34-20-17(30)15(28)13(26)10(6-23)33-20/h7-10,12-17,19-20,22-23,25-30H,3-6H2,1-2H3,(H,21,31)/t8?,9-,10-,12-,13-,14+,15+,16-,17-,19?,20?/m1/s1
InChIKeyARZWAEZVSLURQH-ZMNOYRCNSA-N
MW497.49 g/mol
LogP-4.70
Rot. Bonds9

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate (PubChem CID 147000869) has the molecular formula C20H35NO13 and a molecular weight of 497.49 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate
PubChem CID147000869
Molecular FormulaC20H35NO13
Molecular Weight497.49 g/mol
Exact Mass497.21
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate
SMILESCC(C)CC(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H35NO13/c1-7(2)3-8(18(31)21-19-16(29)14(27)12(25)9(5-22)32-19)4-11(24)34-20-17(30)15(28)13(26)10(6-23)33-20/h7-10,12-17,19-20,22-23,25-30H,3-6H2,1-2H3,(H,21,31)/t8?,9-,10-,12-,13-,14+,15+,16-,17-,19?,20?/m1/s1
InChIKeyARZWAEZVSLURQH-ZMNOYRCNSA-N
XLogP-4.70
TPSA235.70 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.49
LogP ≤ 5-4.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate
CID 163587243
N-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 101052857
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-tribromoacetate
CID 174903349
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybutanoate
CID 91004756

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate (CID 147000869) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate is CC(C)CC(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate?
The InChIKey is ARZWAEZVSLURQH-ZMNOYRCNSA-N. The full InChI is InChI=1S/C20H35NO13/c1-7(2)3-8(18(31)21-19-16(29)14(27)12(25)9(5-22)32-19)4-11(24)34-20-17(30)15(28)13(26)10(6-23)33-20/h7-10,12-17,19-20,22-23,25-30H,3-6H2,1-2H3,(H,21,31)/t8?,9-,10-,12-,13-,14+,15+,16-,17-,19?,20?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate has a molecular weight of 497.49 g/mol, XLogP of -4.70, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-5-methyl-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]hexanoate is sourced from PubChem (CID 147000869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).