(4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol

C34H60N4O22S2 — CID 158718508

IUPAC(4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol
SMILESCO.COC1OC(CO)C(O)[C@H](OC2OC(C(=O)NCCSSCCN)C(OC3OC(CO)C(O)[C@H](OC4OC(C(=O)O)C[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
InChIInChI=1S/C33H56N4O21S2.CH4O/c1-11(40)36-17-24(20(44)15(9-38)53-30(17)51-3)56-33-23(47)22(46)26(27(58-33)28(48)35-5-7-60-59-6-4-34)57-31-18(37-12(2)41)25(21(45)16(10-39)54-31)55-32-19(43)13(42)8-14(52-32)29(49)50;1-2/h13-27,30-33,38-39,42-47H,4-10,34H2,1-3H3,(H,35,48)(H,36,40)(H,37,41)(H,49,50);2H,1H3/t13-,14?,15?,16?,17-,18-,19-,20?,21?,22+,23-,24+,25+,26?,27?,30?,31?,32?,33?;/m0./s1
InChIKeyIJPSWISDHOKPCN-GPDGZDCQSA-N
MW940.99 g/mol
LogP-7.61
Rot. Bonds19

About (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol

(4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol (PubChem CID 158718508) has the molecular formula C34H60N4O22S2 and a molecular weight of 940.99 g/mol. Its IUPAC name is (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol.

Molecular Properties

Compound Name(4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol
PubChem CID158718508
Molecular FormulaC34H60N4O22S2
Molecular Weight940.99 g/mol
Exact Mass940.31
IUPAC Name(4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol
SMILESCO.COC1OC(CO)C(O)[C@H](OC2OC(C(=O)NCCSSCCN)C(OC3OC(CO)C(O)[C@H](OC4OC(C(=O)O)C[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
InChIInChI=1S/C33H56N4O21S2.CH4O/c1-11(40)36-17-24(20(44)15(9-38)53-30(17)51-3)56-33-23(47)22(46)26(27(58-33)28(48)35-5-7-60-59-6-4-34)57-31-18(37-12(2)41)25(21(45)16(10-39)54-31)55-32-19(43)13(42)8-14(52-32)29(49)50;1-2/h13-27,30-33,38-39,42-47H,4-10,34H2,1-3H3,(H,35,48)(H,36,40)(H,37,41)(H,49,50);2H,1H3/t13-,14?,15?,16?,17-,18-,19-,20?,21?,22+,23-,24+,25+,26?,27?,30?,31?,32?,33?;/m0./s1
InChIKeyIJPSWISDHOKPCN-GPDGZDCQSA-N
XLogP-7.61
TPSA406.53 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.99
LogP ≤ 5-7.61
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol with MolForge

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Related Compounds

(4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid
CID 90069124
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-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 90069123
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118705306
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10176047
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618365
3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 130340792
(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-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 59435948
(2S,3R,4R,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91859348
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 156616799

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol?
The IUPAC name of (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol (CID 158718508) is (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol.
What is the SMILES notation for (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol?
The canonical SMILES for (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol is CO.COC1OC(CO)C(O)[C@H](OC2OC(C(=O)NCCSSCCN)C(OC3OC(CO)C(O)[C@H](OC4OC(C(=O)O)C[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O.
What is the InChIKey of (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol?
The InChIKey is IJPSWISDHOKPCN-GPDGZDCQSA-N. The full InChI is InChI=1S/C33H56N4O21S2.CH4O/c1-11(40)36-17-24(20(44)15(9-38)53-30(17)51-3)56-33-23(47)22(46)26(27(58-33)28(48)35-5-7-60-59-6-4-34)57-31-18(37-12(2)41)25(21(45)16(10-39)54-31)55-32-19(43)13(42)8-14(52-32)29(49)50;1-2/h13-27,30-33,38-39,42-47H,4-10,34H2,1-3H3,(H,35,48)(H,36,40)(H,37,41)(H,49,50);2H,1H3/t13-,14?,15?,16?,17-,18-,19-,20?,21?,22+,23-,24+,25+,26?,27?,30?,31?,32?,33?;/m0./s1.
What are the key properties of (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol?
(4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol has a molecular weight of 940.99 g/mol, XLogP of -7.61, 19 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-6-[(3S,4R)-3-acetamido-2-[(4R,5S)-6-[(4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-[2-(2-aminoethyldisulfanyl)ethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;methanol is sourced from PubChem (CID 158718508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).