N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C70H118N12O40S2 — CID 46237936

About N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 46237936) has the molecular formula C70H118N12O40S2 and a molecular weight of 1831.89 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 46237936
• Molecular Formula: C70H118N12O40S2
• Molecular Weight: 1831.89 g/mol
• Exact Mass: 1830.70
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=S)NCCCCNC(=S)N[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C70H118N12O40S2/c1-21(89)73-37-51(103)45(97)29(13-83)113-63(37)109-19-35-57(119-65-39(75-23(3)91)53(105)47(99)31(15-85)115-65)59(121-67-41(77-25(5)93)55(107)49(101)33(17-87)117-67)43(79-27(7)95)61(111-35)81-69(123)71-11-9-10-12-72-70(124)82-62-44(80-28(8)96)60(122-68-42(78-26(6)94)56(108)50(102)34(18-88)118-68)58(120-66-40(76-24(4)92)54(106)48(100)32(16-86)116-66)36(112-62)20-110-64-38(74-22(2)90)52(104)46(98)30(14-84)114-64/h29-68,83-88,97-108H,9-20H2,1-8H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H2,71,81,123)(H2,72,82,124)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+/m1/s1
• InChIKey: ZRUYXIWKURMNCL-SGDGSCEUSA-N
• XLogP: -17.61
• TPSA: 774.28 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.89
LogP ≤ 5	-17.61
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 46237936) is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=S)NCCCCNC(=S)N[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is ZRUYXIWKURMNCL-SGDGSCEUSA-N. The full InChI is InChI=1S/C70H118N12O40S2/c1-21(89)73-37-51(103)45(97)29(13-83)113-63(37)109-19-35-57(119-65-39(75-23(3)91)53(105)47(99)31(15-85)115-65)59(121-67-41(77-25(5)93)55(107)49(101)33(17-87)117-67)43(79-27(7)95)61(111-35)81-69(123)71-11-9-10-12-72-70(124)82-62-44(80-28(8)96)60(122-68-42(78-26(6)94)56(108)50(102)34(18-88)118-68)58(120-66-40(76-24(4)92)54(106)48(100)32(16-86)116-66)36(112-62)20-110-64-38(74-22(2)90)52(104)46(98)30(14-84)114-64/h29-68,83-88,97-108H,9-20H2,1-8H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H2,71,81,123)(H2,72,82,124)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1831.89 g/mol, XLogP of -17.61, 35 rotatable bonds, 30 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 46237936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).