(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C63H107N3O24S6Si — CID 45268124

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

(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 45268124) has the molecular formula C63H107N3O24S6Si and a molecular weight of 1511.03 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 45268124
• Molecular Formula: C63H107N3O24S6Si
• Molecular Weight: 1511.03 g/mol
• Exact Mass: 1509.53
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-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@@](SCCCCCSCCC[Si](CCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C63H107N3O24S6Si/c1-39(70)64-49-43(73)33-61(58(82)83,88-55(49)52(79)46(76)36-67)94-27-13-5-10-21-91-24-16-30-97(42-19-8-4-9-20-42,31-17-25-92-22-11-6-14-28-95-62(59(84)85)34-44(74)50(65-40(2)71)56(89-62)53(80)47(77)37-68)32-18-26-93-23-12-7-15-29-96-63(60(86)87)35-45(75)51(66-41(3)72)57(90-63)54(81)48(78)38-69/h4,8-9,19-20,43-57,67-69,73-81H,5-7,10-18,21-38H2,1-3H3,(H,64,70)(H,65,71)(H,66,72)(H,82,83)(H,84,85)(H,86,87)/t43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,61-,62-,63-/m0/s1
• InChIKey: QJFGQMZZXYSKHS-XQZKBWSDSA-N
• XLogP: 0.87
• TPSA: 469.65 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 49
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.03
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

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-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 45268124) is (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-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-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-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@@](SCCCCCSCCC[Si](CCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O.

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

The InChIKey is QJFGQMZZXYSKHS-XQZKBWSDSA-N. The full InChI is InChI=1S/C63H107N3O24S6Si/c1-39(70)64-49-43(73)33-61(58(82)83,88-55(49)52(79)46(76)36-67)94-27-13-5-10-21-91-24-16-30-97(42-19-8-4-9-20-42,31-17-25-92-22-11-6-14-28-95-62(59(84)85)34-44(74)50(65-40(2)71)56(89-62)53(80)47(77)37-68)32-18-26-93-23-12-7-15-29-96-63(60(86)87)35-45(75)51(66-41(3)72)57(90-63)54(81)48(78)38-69/h4,8-9,19-20,43-57,67-69,73-81H,5-7,10-18,21-38H2,1-3H3,(H,64,70)(H,65,71)(H,66,72)(H,82,83)(H,84,85)(H,86,87)/t43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,61-,62-,63-/m0/s1.

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

(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1511.03 g/mol, XLogP of 0.87, 49 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 45268124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).