amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

C63H100N12O57S4 — CID 121445316

About amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 121445316) has the molecular formula C63H100N12O57S4 and a molecular weight of 2065.79 g/mol. Its IUPAC name is amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 121445316
• Molecular Formula: C63H100N12O57S4
• Molecular Weight: 2065.79 g/mol
• Exact Mass: 2064.42
• IUPAC Name: amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• SMILES: CC(=O)NC1[C@H](O[C@H]2C(C(=O)ON)O[C@@H](O[C@@H]3C(COS(=O)(=O)ON)O[C@@H](O[C@@H]4C(C(=O)ON)O[C@@H](O[C@@H]5C(COS(=O)(=O)ON)O[C@@H](O[C@@H]6C(C(=O)ON)O[C@@H](O[C@@H]7C(COS(=O)(=O)ON)O[C@@H](O[C@H]8C(C(=O)ON)O[C@@H](Oc9ccc(C)cc9)C(O)[C@@H]8O)C(NC(C)=O)[C@H]7O)C(O)[C@@H]6O)C(NC(C)=O)[C@H]5O)C(O)[C@@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H]2O)OC(COS(=O)(=O)ON)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C63H100N12O57S4/c1-14-6-8-19(9-7-14)109-60-37(89)33(85)44(48(121-60)52(93)125-64)118-57-25(73-16(3)77)30(82)41(21(111-57)11-106-134(99,100)130-69)115-62-39(91)35(87)46(50(123-62)54(95)127-66)120-59-27(75-18(5)79)32(84)43(23(113-59)13-108-136(103,104)132-71)116-63-40(92)36(88)47(51(124-63)55(96)128-67)119-58-26(74-17(4)78)31(83)42(22(112-58)12-107-135(101,102)131-70)114-61-38(90)34(86)45(49(122-61)53(94)126-65)117-56-24(72-15(2)76)29(81)28(80)20(110-56)10-105-133(97,98)129-68/h6-9,20-51,56-63,80-92H,10-13,64-71H2,1-5H3,(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t20?,21?,22?,23?,24?,25?,26?,27?,28-,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45-,46+,47+,48?,49?,50?,51?,56+,57+,58+,59+,60-,61-,62-,63-/m1/s1
• InChIKey: VANZKYUXCFVCDM-BEFXQWFGSA-N
• XLogP: -21.15
• TPSA: 1050.83 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 65
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.79
LogP ≤ 5	-21.15
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	65

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (CID 121445316) is amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is CC(=O)NC1[C@H](O[C@H]2C(C(=O)ON)O[C@@H](O[C@@H]3C(COS(=O)(=O)ON)O[C@@H](O[C@@H]4C(C(=O)ON)O[C@@H](O[C@@H]5C(COS(=O)(=O)ON)O[C@@H](O[C@@H]6C(C(=O)ON)O[C@@H](O[C@@H]7C(COS(=O)(=O)ON)O[C@@H](O[C@H]8C(C(=O)ON)O[C@@H](Oc9ccc(C)cc9)C(O)[C@@H]8O)C(NC(C)=O)[C@H]7O)C(O)[C@@H]6O)C(NC(C)=O)[C@H]5O)C(O)[C@@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H]2O)OC(COS(=O)(=O)ON)[C@@H](O)[C@@H]1O.

What is the InChIKey of amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is VANZKYUXCFVCDM-BEFXQWFGSA-N. The full InChI is InChI=1S/C63H100N12O57S4/c1-14-6-8-19(9-7-14)109-60-37(89)33(85)44(48(121-60)52(93)125-64)118-57-25(73-16(3)77)30(82)41(21(111-57)11-106-134(99,100)130-69)115-62-39(91)35(87)46(50(123-62)54(95)127-66)120-59-27(75-18(5)79)32(84)43(23(113-59)13-108-136(103,104)132-71)116-63-40(92)36(88)47(51(124-63)55(96)128-67)119-58-26(74-17(4)78)31(83)42(22(112-58)12-107-135(101,102)131-70)114-61-38(90)34(86)45(49(122-61)53(94)126-65)117-56-24(72-15(2)76)29(81)28(80)20(110-56)10-105-133(97,98)129-68/h6-9,20-51,56-63,80-92H,10-13,64-71H2,1-5H3,(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t20?,21?,22?,23?,24?,25?,26?,27?,28-,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45-,46+,47+,48?,49?,50?,51?,56+,57+,58+,59+,60-,61-,62-,63-/m1/s1.

What are the key properties of amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 2065.79 g/mol, XLogP of -21.15, 40 rotatable bonds, 25 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for amino (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3S,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4S,6S)-2-aminooxycarbonyl-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-2-aminooxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-2-(aminooxysulfonyloxymethyl)-4-hydroxyoxan-3-yl]oxy-3-[(2S,4R,5S)-3-acetamido-6-(aminooxysulfonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 121445316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).