(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C99H167N3O57S3Si — CID 44578013

About (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 44578013) has the molecular formula C99H167N3O57S3Si and a molecular weight of 2435.68 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 44578013
• Molecular Formula: C99H167N3O57S3Si
• Molecular Weight: 2435.68 g/mol
• Exact Mass: 2433.92
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCSCCC[Si](CCCSCCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4O)(CCCSCCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc4)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C99H167N3O57S3Si/c1-45(112)100-61-49(115)33-97(94(136)137,154-82(61)64(121)52(118)36-103)157-85-67(124)55(39-106)145-91(76(85)133)151-79-58(42-109)148-88(73(130)70(79)127)142-21-10-5-13-24-160-27-16-30-163(48-19-8-4-9-20-48,31-17-28-161-25-14-6-11-22-143-89-74(131)71(128)80(59(43-110)149-89)152-92-77(134)86(68(125)56(40-107)146-92)158-98(95(138)139)34-50(116)62(101-46(2)113)83(155-98)65(122)53(119)37-104)32-18-29-162-26-15-7-12-23-144-90-75(132)72(129)81(60(44-111)150-90)153-93-78(135)87(69(126)57(41-108)147-93)159-99(96(140)141)35-51(117)63(102-47(3)114)84(156-99)66(123)54(120)38-105/h4,8-9,19-20,49-93,103-111,115-135H,5-7,10-18,21-44H2,1-3H3,(H,100,112)(H,101,113)(H,102,114)(H,136,137)(H,138,139)(H,140,141)/t49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88+,89+,90+,91+,92+,93+,97-,98-,99-/m0/s1
• InChIKey: WCPVCBGEQWYNJS-PAIKUYMNSA-N
• XLogP: -14.33
• TPSA: 972.24 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 57
• Rotatable Bonds: 67
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2435.68
LogP ≤ 5	-14.33
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 44578013) is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCSCCC[Si](CCCSCCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4O)(CCCSCCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc4)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is WCPVCBGEQWYNJS-PAIKUYMNSA-N. The full InChI is InChI=1S/C99H167N3O57S3Si/c1-45(112)100-61-49(115)33-97(94(136)137,154-82(61)64(121)52(118)36-103)157-85-67(124)55(39-106)145-91(76(85)133)151-79-58(42-109)148-88(73(130)70(79)127)142-21-10-5-13-24-160-27-16-30-163(48-19-8-4-9-20-48,31-17-28-161-25-14-6-11-22-143-89-74(131)71(128)80(59(43-110)149-89)152-92-77(134)86(68(125)56(40-107)146-92)158-98(95(138)139)34-50(116)62(101-46(2)113)83(155-98)65(122)53(119)37-104)32-18-29-162-26-15-7-12-23-144-90-75(132)72(129)81(60(44-111)150-90)153-93-78(135)87(69(126)57(41-108)147-93)159-99(96(140)141)35-51(117)63(102-47(3)114)84(156-99)66(123)54(120)38-105/h4,8-9,19-20,49-93,103-111,115-135H,5-7,10-18,21-44H2,1-3H3,(H,100,112)(H,101,113)(H,102,114)(H,136,137)(H,138,139)(H,140,141)/t49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88+,89+,90+,91+,92+,93+,97-,98-,99-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 2435.68 g/mol, XLogP of -14.33, 67 rotatable bonds, 36 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 44578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).