(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C46H78N4O28S2 — CID 102043831

About (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 102043831) has the molecular formula C46H78N4O28S2 and a molecular weight of 1199.26 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 102043831
• Molecular Formula: C46H78N4O28S2
• Molecular Weight: 1199.26 g/mol
• Exact Mass: 1198.42
• IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](OCCCSSCCCO[C@H]3O[C@H](CO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CC)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C46H78N4O28S2/c1-5-27(59)49-29-21(55)13-45(43(67)68,77-39(29)33(61)23(57)15-51)73-17-25-35(63)37(65)31(47-19(3)53)41(75-25)71-9-7-11-79-80-12-8-10-72-42-32(48-20(4)54)38(66)36(64)26(76-42)18-74-46(44(69)70)14-22(56)30(50-28(60)6-2)40(78-46)34(62)24(58)16-52/h21-26,29-42,51-52,55-58,61-66H,5-18H2,1-4H3,(H,47,53)(H,48,54)(H,49,59)(H,50,60)(H,67,68)(H,69,70)/t21-,22-,23+,24+,25+,26+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,45+,46+/m0/s1
• InChIKey: SZDKSTYGZMKASS-AYBBYHDISA-N
• XLogP: -7.80
• TPSA: 507.60 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.26
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 102043831) is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](OCCCSSCCCO[C@H]3O[C@H](CO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CC)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is SZDKSTYGZMKASS-AYBBYHDISA-N. The full InChI is InChI=1S/C46H78N4O28S2/c1-5-27(59)49-29-21(55)13-45(43(67)68,77-39(29)33(61)23(57)15-51)73-17-25-35(63)37(65)31(47-19(3)53)41(75-25)71-9-7-11-79-80-12-8-10-72-42-32(48-20(4)54)38(66)36(64)26(76-42)18-74-46(44(69)70)14-22(56)30(50-28(60)6-2)40(78-46)34(62)24(58)16-52/h21-26,29-42,51-52,55-58,61-66H,5-18H2,1-4H3,(H,47,53)(H,48,54)(H,49,59)(H,50,60)(H,67,68)(H,69,70)/t21-,22-,23+,24+,25+,26+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,45+,46+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1199.26 g/mol, XLogP of -7.80, 31 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 102043831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).