(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C55H79N3O60S7 — CID 121284993

About (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 121284993) has the molecular formula C55H79N3O60S7 and a molecular weight of 1966.67 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 121284993
• Molecular Formula: C55H79N3O60S7
• Molecular Weight: 1966.67 g/mol
• Exact Mass: 1965.13
• IUPAC Name: (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(C(=O)O)O[C@@H](Oc3ccc(C)cc3)C(OS(=O)(=O)O)[C@H]2O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)[C@@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C(=O)O)C[C@H](O)C6OS(=O)(=O)O)[C@H](O)C5NC(C)=O)[C@H](O)C4OS(=O)(=O)O)[C@H](O)C3NC(C)=O)[C@H](O)C2OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C55H79N3O60S7/c1-13-5-7-17(8-6-13)101-53-39(116-123(89,90)91)29(66)36(42(112-53)46(71)72)109-50-24(57-15(3)60)27(64)34(21(104-50)11-99-120(80,81)82)107-55-41(118-125(95,96)97)31(68)38(44(114-55)48(75)76)111-51-25(58-16(4)61)28(65)35(22(105-51)12-100-121(83,84)85)108-54-40(117-124(92,93)94)30(67)37(43(113-54)47(73)74)110-49-23(56-14(2)59)26(63)33(20(103-49)10-98-119(77,78)79)106-52-32(115-122(86,87)88)18(62)9-19(102-52)45(69)70/h5-8,18-44,49-55,62-68H,9-12H2,1-4H3,(H,56,59)(H,57,60)(H,58,61)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t18-,19?,20?,21?,22?,23?,24?,25?,26+,27+,28+,29-,30-,31-,32?,33+,34+,35+,36-,37-,38-,39?,40?,41?,42?,43?,44?,49-,50-,51-,52-,53+,54+,55+/m0/s1
• InChIKey: ZXNZDMLTEMRYHT-VYGYPAJMSA-N
• XLogP: -13.26
• TPSA: 952.53 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 49
• Rotatable Bonds: 38
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.67
LogP ≤ 5	-13.26
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 121284993) is (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is CC(=O)NC1[C@H](O[C@@H]2C(C(=O)O)O[C@@H](Oc3ccc(C)cc3)C(OS(=O)(=O)O)[C@H]2O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)[C@@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C(=O)O)C[C@H](O)C6OS(=O)(=O)O)[C@H](O)C5NC(C)=O)[C@H](O)C4OS(=O)(=O)O)[C@H](O)C3NC(C)=O)[C@H](O)C2OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is ZXNZDMLTEMRYHT-VYGYPAJMSA-N. The full InChI is InChI=1S/C55H79N3O60S7/c1-13-5-7-17(8-6-13)101-53-39(116-123(89,90)91)29(66)36(42(112-53)46(71)72)109-50-24(57-15(3)60)27(64)34(21(104-50)11-99-120(80,81)82)107-55-41(118-125(95,96)97)31(68)38(44(114-55)48(75)76)111-51-25(58-16(4)61)28(65)35(22(105-51)12-100-121(83,84)85)108-54-40(117-124(92,93)94)30(67)37(43(113-54)47(73)74)110-49-23(56-14(2)59)26(63)33(20(103-49)10-98-119(77,78)79)106-52-32(115-122(86,87)88)18(62)9-19(102-52)45(69)70/h5-8,18-44,49-55,62-68H,9-12H2,1-4H3,(H,56,59)(H,57,60)(H,58,61)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t18-,19?,20?,21?,22?,23?,24?,25?,26+,27+,28+,29-,30-,31-,32?,33+,34+,35+,36-,37-,38-,39?,40?,41?,42?,43?,44?,49-,50-,51-,52-,53+,54+,55+/m0/s1.

What are the key properties of (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1966.67 g/mol, XLogP of -13.26, 38 rotatable bonds, 21 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6S)-2-carboxy-4-hydroxy-6-(4-methylphenoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-5-[(2R,4S)-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 121284993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).