[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate

C20H32NO13S- — CID 59657419

IUPAC[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate
SMILESCC(=O)NC1[C@@H](O)[C@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@H](O)C2OS(=O)(=O)[O-])C(CO)OC1(C)C
InChIInChI=1S/C20H33NO13S/c1-10(23)21-14-15(25)19(4,13(7-22)33-18(14,2)3)8-31-9-20(5)16(34-35(28,29)30)11(24)6-12(32-20)17(26)27/h6,11,13-16,22,24-25H,7-9H2,1-5H3,(H,21,23)(H,26,27)(H,28,29,30)/p-1/t11-,13?,14?,15+,16?,19+,20+/m0/s1
InChIKeyVPAWAARVEJPTNO-YIDCMNKHSA-M
MW526.54 g/mol
LogP-1.99
Rot. Bonds9

About [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate

[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate (PubChem CID 59657419) has the molecular formula C20H32NO13S- and a molecular weight of 526.54 g/mol. Its IUPAC name is [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate.

Molecular Properties

Compound Name[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate
PubChem CID59657419
Molecular FormulaC20H32NO13S-
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate
SMILESCC(=O)NC1[C@@H](O)[C@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@H](O)C2OS(=O)(=O)[O-])C(CO)OC1(C)C
InChIInChI=1S/C20H33NO13S/c1-10(23)21-14-15(25)19(4,13(7-22)33-18(14,2)3)8-31-9-20(5)16(34-35(28,29)30)11(24)6-12(32-20)17(26)27/h6,11,13-16,22,24-25H,7-9H2,1-5H3,(H,21,23)(H,26,27)(H,28,29,30)/p-1/t11-,13?,14?,15+,16?,19+,20+/m0/s1
InChIKeyVPAWAARVEJPTNO-YIDCMNKHSA-M
XLogP-1.99
TPSA221.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate?
The IUPAC name of [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate (CID 59657419) is [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate.
What is the SMILES notation for [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate?
The canonical SMILES for [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate is CC(=O)NC1[C@@H](O)[C@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@H](O)C2OS(=O)(=O)[O-])C(CO)OC1(C)C.
What is the InChIKey of [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate?
The InChIKey is VPAWAARVEJPTNO-YIDCMNKHSA-M. The full InChI is InChI=1S/C20H33NO13S/c1-10(23)21-14-15(25)19(4,13(7-22)33-18(14,2)3)8-31-9-20(5)16(34-35(28,29)30)11(24)6-12(32-20)17(26)27/h6,11,13-16,22,24-25H,7-9H2,1-5H3,(H,21,23)(H,26,27)(H,28,29,30)/p-1/t11-,13?,14?,15+,16?,19+,20+/m0/s1.
What are the key properties of [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate?
[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate has a molecular weight of 526.54 g/mol, XLogP of -1.99, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate is sourced from PubChem (CID 59657419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).