(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid

C20H37NO17S3 — CID 88547909

IUPAC(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid
SMILESCCOCC[C@@H]1OC(C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)O)[C@@H](CC)[C@@H](C)C2NS(=O)(=O)O)C(C)C1OS(=O)(=O)O
InChIInChI=1S/C20H37NO17S3/c1-5-12-10(3)15(21-39(24,25)26)20(36-14(12)9-34-40(27,28)29)37-17-11(4)16(38-41(30,31)32)13(7-8-33-6-2)35-18(17)19(22)23/h10-18,20-21H,5-9H2,1-4H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t10-,11?,12+,13+,14?,15?,16?,17-,18?,20+/m1/s1
InChIKeyXVYLURRRKJIJSY-HHEZADHKSA-N
MW659.71 g/mol
LogP-0.56
Rot. Bonds15

About (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid

(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 88547909) has the molecular formula C20H37NO17S3 and a molecular weight of 659.71 g/mol. Its IUPAC name is (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid
PubChem CID88547909
Molecular FormulaC20H37NO17S3
Molecular Weight659.71 g/mol
Exact Mass659.12
IUPAC Name(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid
SMILESCCOCC[C@@H]1OC(C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)O)[C@@H](CC)[C@@H](C)C2NS(=O)(=O)O)C(C)C1OS(=O)(=O)O
InChIInChI=1S/C20H37NO17S3/c1-5-12-10(3)15(21-39(24,25)26)20(36-14(12)9-34-40(27,28)29)37-17-11(4)16(38-41(30,31)32)13(7-8-33-6-2)35-18(17)19(22)23/h10-18,20-21H,5-9H2,1-4H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t10-,11?,12+,13+,14?,15?,16?,17-,18?,20+/m1/s1
InChIKeyXVYLURRRKJIJSY-HHEZADHKSA-N
XLogP-0.56
TPSA267.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid (CID 88547909) is (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid is CCOCC[C@@H]1OC(C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)O)[C@@H](CC)[C@@H](C)C2NS(=O)(=O)O)C(C)C1OS(=O)(=O)O.
What is the InChIKey of (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is XVYLURRRKJIJSY-HHEZADHKSA-N. The full InChI is InChI=1S/C20H37NO17S3/c1-5-12-10(3)15(21-39(24,25)26)20(36-14(12)9-34-40(27,28)29)37-17-11(4)16(38-41(30,31)32)13(7-8-33-6-2)35-18(17)19(22)23/h10-18,20-21H,5-9H2,1-4H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t10-,11?,12+,13+,14?,15?,16?,17-,18?,20+/m1/s1.
What are the key properties of (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid?
(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 659.71 g/mol, XLogP of -0.56, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 88547909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).