(2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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

C93H161N3O54S3Si — CID 45268993

About (2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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 45268993) has the molecular formula C93H161N3O54S3Si and a molecular weight of 2309.57 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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: 45268993
• Molecular Formula: C93H161N3O54S3Si
• Molecular Weight: 2309.57 g/mol
• Exact Mass: 2307.89
• IUPAC Name: (2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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: N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC2[C@@H](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](N)[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](N)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc4)O[C@@H]3CO)O[C@H](CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C93H161N3O54S3Si/c94-55-43(106)30-91(88(127)128,145-76(55)58(112)46(109)33-97)148-79-61(115)49(36-100)136-85(70(79)124)142-73-52(39-103)139-82(67(121)64(73)118)133-18-7-2-10-21-151-24-13-27-154(42-16-5-1-6-17-42,28-14-25-152-22-11-3-8-19-134-83-68(122)65(119)74(53(40-104)140-83)143-86-71(125)80(62(116)50(37-101)137-86)149-92(89(129)130)31-44(107)56(95)77(146-92)59(113)47(110)34-98)29-15-26-153-23-12-4-9-20-135-84-69(123)66(120)75(54(41-105)141-84)144-87-72(126)81(63(117)51(38-102)138-87)150-93(90(131)132)32-45(108)57(96)78(147-93)60(114)48(111)35-99/h1,5-6,16-17,43-87,97-126H,2-4,7-15,18-41,94-96H2,(H,127,128)(H,129,130)(H,131,132)/t43-,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+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81?,82+,83+,84+,85-,86-,87-,91-,92-,93-/m0/s1
• InChIKey: BANYXOMKDBKXQF-FGHIRVMHSA-N
• XLogP: -14.87
• TPSA: 963.00 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 57
• Rotatable Bonds: 64
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2309.57
LogP ≤ 5	-14.87
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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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 45268993) is (2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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 N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC2[C@@H](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](N)[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](N)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc4)O[C@@H]3CO)O[C@H](CO)[C@@H]2O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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 BANYXOMKDBKXQF-FGHIRVMHSA-N. The full InChI is InChI=1S/C93H161N3O54S3Si/c94-55-43(106)30-91(88(127)128,145-76(55)58(112)46(109)33-97)148-79-61(115)49(36-100)136-85(70(79)124)142-73-52(39-103)139-82(67(121)64(73)118)133-18-7-2-10-21-151-24-13-27-154(42-16-5-1-6-17-42,28-14-25-152-22-11-3-8-19-134-83-68(122)65(119)74(53(40-104)140-83)143-86-71(125)80(62(116)50(37-101)137-86)149-92(89(129)130)31-44(107)56(95)77(146-92)59(113)47(110)34-98)29-15-26-153-23-12-4-9-20-135-84-69(123)66(120)75(54(41-105)141-84)144-87-72(126)81(63(117)51(38-102)138-87)150-93(90(131)132)32-45(108)57(96)78(147-93)60(114)48(111)35-99/h1,5-6,16-17,43-87,97-126H,2-4,7-15,18-41,94-96H2,(H,127,128)(H,129,130)(H,131,132)/t43-,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+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81?,82+,83+,84+,85-,86-,87-,91-,92-,93-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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 2309.57 g/mol, XLogP of -14.87, 64 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-amino-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-amino-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 45268993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).