(2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C72H120N4O42S — CID 121459042

About (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 121459042) has the molecular formula C72H120N4O42S and a molecular weight of 1745.81 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 121459042
• Molecular Formula: C72H120N4O42S
• Molecular Weight: 1745.81 g/mol
• Exact Mass: 1744.71
• IUPAC Name: (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CNC(=O)CCCCCN1C(=O)CC(SCCC(=O)NCCCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6C)[C@H](O[C@@]6(C(=O)O)CC(O)[C@H](C)C([C@H](O)[C@H](O)CO)O6)C5O)C4NC(C)=O)C3O)CC2O)C1=O
• InChI: InChI=1S/C72H120N4O42S/c1-29-34(85)20-71(69(101)102,116-57(29)50(93)36(87)22-77)106-28-43-54(97)60(114-68-56(99)62(59(42(27-82)111-68)113-64-31(3)49(92)52(95)40(25-80)109-64)118-72(70(103)104)21-35(86)30(2)58(117-72)51(94)37(88)23-78)48(75-32(4)83)66(112-43)115-61-53(96)41(26-81)110-67(55(61)98)107-38-18-33(84)65(108-39(38)24-79)105-16-11-7-9-14-74-46(90)13-17-119-44-19-47(91)76(63(44)100)15-10-6-8-12-45(89)73-5/h29-31,33-44,48-62,64-68,77-82,84-88,92-99H,6-28H2,1-5H3,(H,73,89)(H,74,90)(H,75,83)(H,101,102)(H,103,104)/t29-,30+,31?,33?,34-,35?,36-,37-,38+,39?,40?,41?,42?,43?,44?,48?,49-,50-,51-,52+,53+,54-,55?,56?,57?,58?,59+,60-,61+,62-,64+,65-,66+,67-,68+,71-,72-/m1/s1
• InChIKey: GRZQQOOOPIFQRE-JTIPWYANSA-N
• XLogP: -11.00
• TPSA: 712.87 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 41
• Rotatable Bonds: 43
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.81
LogP ≤ 5	-11.00
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 121459042) is (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CNC(=O)CCCCCN1C(=O)CC(SCCC(=O)NCCCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6C)[C@H](O[C@@]6(C(=O)O)CC(O)[C@H](C)C([C@H](O)[C@H](O)CO)O6)C5O)C4NC(C)=O)C3O)CC2O)C1=O.

What is the InChIKey of (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is GRZQQOOOPIFQRE-JTIPWYANSA-N. The full InChI is InChI=1S/C72H120N4O42S/c1-29-34(85)20-71(69(101)102,116-57(29)50(93)36(87)22-77)106-28-43-54(97)60(114-68-56(99)62(59(42(27-82)111-68)113-64-31(3)49(92)52(95)40(25-80)109-64)118-72(70(103)104)21-35(86)30(2)58(117-72)51(94)37(88)23-78)48(75-32(4)83)66(112-43)115-61-53(96)41(26-81)110-67(55(61)98)107-38-18-33(84)65(108-39(38)24-79)105-16-11-7-9-14-74-46(90)13-17-119-44-19-47(91)76(63(44)100)15-10-6-8-12-45(89)73-5/h29-31,33-44,48-62,64-68,77-82,84-88,92-99H,6-28H2,1-5H3,(H,73,89)(H,74,90)(H,75,83)(H,101,102)(H,103,104)/t29-,30+,31?,33?,34-,35?,36-,37-,38+,39?,40?,41?,42?,43?,44?,48?,49-,50-,51-,52+,53+,54-,55?,56?,57?,58?,59+,60-,61+,62-,64+,65-,66+,67-,68+,71-,72-/m1/s1.

What are the key properties of (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1745.81 g/mol, XLogP of -11.00, 43 rotatable bonds, 24 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 121459042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).