[(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate

C51H69N3O24 — CID 87628375

About [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate

[(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate (PubChem CID 87628375) has the molecular formula C51H69N3O24 and a molecular weight of 1108.11 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate
• PubChem CID: 87628375
• Molecular Formula: C51H69N3O24
• Molecular Weight: 1108.11 g/mol
• Exact Mass: 1107.43
• IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate
• SMILES: Cc1cc(C)cc(NC(=O)OC[C@@H]2OC(OC(=O)Nc3cc(C)cc(C)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(O)[C@@H]3O)[C@@H](O)[C@@H]2OC(=O)Nc2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C51H69N3O24/c1-20-7-21(2)11-26(10-20)52-49(66)69-19-32-43(36(61)39(64)47(73-32)78-51(68)54-28-14-24(5)9-25(6)15-28)76-48-44(77-50(67)53-27-12-22(3)8-23(4)13-27)40(65)42(31(18-57)72-48)75-46-38(63)35(60)41(30(17-56)71-46)74-45-37(62)34(59)33(58)29(16-55)70-45/h7-15,29-48,55-65H,16-19H2,1-6H3,(H,52,66)(H,53,67)(H,54,68)/t29-,30-,31-,32-,33-,34+,35?,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47?,48-/m0/s1
• InChIKey: PPZDPNJLCGBOLO-KNGXDSBZSA-N
• XLogP: -1.13
• TPSA: 402.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.11
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

The IUPAC name of [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate (CID 87628375) is [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate.

What is the SMILES notation for [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

The canonical SMILES for [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate is Cc1cc(C)cc(NC(=O)OC[C@@H]2OC(OC(=O)Nc3cc(C)cc(C)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(O)[C@@H]3O)[C@@H](O)[C@@H]2OC(=O)Nc2cc(C)cc(C)c2)c1.

What is the InChIKey of [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

The InChIKey is PPZDPNJLCGBOLO-KNGXDSBZSA-N. The full InChI is InChI=1S/C51H69N3O24/c1-20-7-21(2)11-26(10-20)52-49(66)69-19-32-43(36(61)39(64)47(73-32)78-51(68)54-28-14-24(5)9-25(6)15-28)76-48-44(77-50(67)53-27-12-22(3)8-23(4)13-27)40(65)42(31(18-57)72-48)75-46-38(63)35(60)41(30(17-56)71-46)74-45-37(62)34(59)33(58)29(16-55)70-45/h7-15,29-48,55-65H,16-19H2,1-6H3,(H,52,66)(H,53,67)(H,54,68)/t29-,30-,31-,32-,33-,34+,35?,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47?,48-/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

[(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate has a molecular weight of 1108.11 g/mol, XLogP of -1.13, 16 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(3,5-dimethylphenyl)carbamoyloxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,5-dimethylphenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate is sourced from PubChem (CID 87628375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).