(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C35H59N3O20 — CID 160948817

About (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 160948817) has the molecular formula C35H59N3O20 and a molecular weight of 841.86 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 160948817
• Molecular Formula: C35H59N3O20
• Molecular Weight: 841.86 g/mol
• Exact Mass: 841.37
• IUPAC Name: (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCOCCO[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C1NC(C)=O
• InChI: InChI=1S/C35H59N3O20/c1-8-9-50-10-11-51-32-19(37-16(6)40)27(22(43)13(3)52-32)55-34-20(38-17(7)41)28(23(44)14(4)54-34)56-35-30(26(47)25(46)29(57-35)31(48)49)58-33-18(36-15(5)39)24(45)21(42)12(2)53-33/h12-14,18-30,32-35,42-47H,8-11H2,1-7H3,(H,36,39)(H,37,40)(H,38,41)(H,48,49)/t12?,13?,14?,18?,19?,20?,21-,22+,23-,24-,25+,26+,27-,28-,29?,30?,32-,33+,34+,35-/m1/s1
• InChIKey: RVSARUDHWSPYOA-QFUMUBGMSA-N
• XLogP: -4.69
• TPSA: 329.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.86
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 160948817) is (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CCCOCCO[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C1NC(C)=O.

What is the InChIKey of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is RVSARUDHWSPYOA-QFUMUBGMSA-N. The full InChI is InChI=1S/C35H59N3O20/c1-8-9-50-10-11-51-32-19(37-16(6)40)27(22(43)13(3)52-32)55-34-20(38-17(7)41)28(23(44)14(4)54-34)56-35-30(26(47)25(46)29(57-35)31(48)49)58-33-18(36-15(5)39)24(45)21(42)12(2)53-33/h12-14,18-30,32-35,42-47H,8-11H2,1-7H3,(H,36,39)(H,37,40)(H,38,41)(H,48,49)/t12?,13?,14?,18?,19?,20?,21-,22+,23-,24-,25+,26+,27-,28-,29?,30?,32-,33+,34+,35-/m1/s1.

What are the key properties of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 841.86 g/mol, XLogP of -4.69, 16 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160948817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).