(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C22H36N2O16S — CID 155602354

IUPAC(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(C(=O)O)[C@@H](OC2O[C@@H](C(=O)O)[C@@H](OC)C(O)C2O)C(O)[C@@H]1OC(=O)NCCOCCNC(=O)CCS
InChIInChI=1S/C22H36N2O16S/c1-34-13-10(26)11(27)20(38-16(13)18(29)30)37-14-12(28)15(21(35-2)39-17(14)19(31)32)40-22(33)24-5-7-36-6-4-23-9(25)3-8-41/h10-17,20-21,26-28,41H,3-8H2,1-2H3,(H,23,25)(H,24,33)(H,29,30)(H,31,32)/t10?,11?,12?,13-,14-,15-,16+,17?,20?,21+/m0/s1
InChIKeyMVPDVEABDNAAHL-NKJYGXTOSA-N
MW616.59 g/mol
LogP-3.72
Rot. Bonds15

About (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 155602354) has the molecular formula C22H36N2O16S and a molecular weight of 616.59 g/mol. Its IUPAC name is (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID155602354
Molecular FormulaC22H36N2O16S
Molecular Weight616.59 g/mol
Exact Mass616.18
IUPAC Name(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(C(=O)O)[C@@H](OC2O[C@@H](C(=O)O)[C@@H](OC)C(O)C2O)C(O)[C@@H]1OC(=O)NCCOCCNC(=O)CCS
InChIInChI=1S/C22H36N2O16S/c1-34-13-10(26)11(27)20(38-16(13)18(29)30)37-14-12(28)15(21(35-2)39-17(14)19(31)32)40-22(33)24-5-7-36-6-4-23-9(25)3-8-41/h10-17,20-21,26-28,41H,3-8H2,1-2H3,(H,23,25)(H,24,33)(H,29,30)(H,31,32)/t10?,11?,12?,13-,14-,15-,16+,17?,20?,21+/m0/s1
InChIKeyMVPDVEABDNAAHL-NKJYGXTOSA-N
XLogP-3.72
TPSA258.10 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 5-3.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130196287
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355
6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 118439261
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101261507
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 157175711
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 155602354) is (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CO[C@@H]1OC(C(=O)O)[C@@H](OC2O[C@@H](C(=O)O)[C@@H](OC)C(O)C2O)C(O)[C@@H]1OC(=O)NCCOCCNC(=O)CCS.
What is the InChIKey of (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is MVPDVEABDNAAHL-NKJYGXTOSA-N. The full InChI is InChI=1S/C22H36N2O16S/c1-34-13-10(26)11(27)20(38-16(13)18(29)30)37-14-12(28)15(21(35-2)39-17(14)19(31)32)40-22(33)24-5-7-36-6-4-23-9(25)3-8-41/h10-17,20-21,26-28,41H,3-8H2,1-2H3,(H,23,25)(H,24,33)(H,29,30)(H,31,32)/t10?,11?,12?,13-,14-,15-,16+,17?,20?,21+/m0/s1.
What are the key properties of (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 616.59 g/mol, XLogP of -3.72, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 155602354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).