[(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C57H92O27 — CID 50908853

About [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 50908853) has the molecular formula C57H92O27 and a molecular weight of 1209.34 g/mol. Its IUPAC name is [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 50908853
• Molecular Formula: C57H92O27
• Molecular Weight: 1209.34 g/mol
• Exact Mass: 1208.58
• IUPAC Name: [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@H]1C[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)O1
• InChI: InChI=1S/C57H92O27/c1-22-42(79-34-15-25(61)43(46(73)80-34)81-49-39(69)36(66)30(20-59)77-49)38(68)41(71)48(75-22)76-28-14-26(62)45(72)83-47(28)84-51(74)57-13-12-52(2,3)16-24(57)23-8-9-32-53(4)17-27(63)44(82-50-40(70)37(67)35(65)29(19-58)78-50)54(5,21-60)31(53)10-11-55(32,6)56(23,7)18-33(57)64/h8,22,24-50,58-73H,9-21H2,1-7H3/t22-,24-,25-,26+,27-,28+,29+,30-,31+,32?,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45-,46+,47-,48-,49-,50-,53-,54-,55+,56+,57+/m0/s1
• InChIKey: FNBYDDGEJYFALD-GLVJMPTKSA-N
• XLogP: -3.66
• TPSA: 433.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.34
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 50908853) is [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@H]1C[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)O1.

What is the InChIKey of [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is FNBYDDGEJYFALD-GLVJMPTKSA-N. The full InChI is InChI=1S/C57H92O27/c1-22-42(79-34-15-25(61)43(46(73)80-34)81-49-39(69)36(66)30(20-59)77-49)38(68)41(71)48(75-22)76-28-14-26(62)45(72)83-47(28)84-51(74)57-13-12-52(2,3)16-24(57)23-8-9-32-53(4)17-27(63)44(82-50-40(70)37(67)35(65)29(19-58)78-50)54(5,21-60)31(53)10-11-55(32,6)56(23,7)18-33(57)64/h8,22,24-50,58-73H,9-21H2,1-7H3/t22-,24-,25-,26+,27-,28+,29+,30-,31+,32?,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45-,46+,47-,48-,49-,50-,53-,54-,55+,56+,57+/m0/s1.

What are the key properties of [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1209.34 g/mol, XLogP of -3.66, 13 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 50908853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).