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

C58H94O29 — CID 162903298

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

[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162903298) has the molecular formula C58H94O29 and a molecular weight of 1255.36 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162903298
• Molecular Formula: C58H94O29
• Molecular Weight: 1255.36 g/mol
• Exact Mass: 1254.59
• IUPAC Name: [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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]2[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@]6(C)C[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)OC[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H94O29/c1-22-43(83-47-39(73)33(67)26(64)18-78-47)38(72)41(75)48(80-22)85-45-34(68)27(65)19-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(63)46(57(20-61,21-62)31(54)9-10-55(30,5)56(23,6)15-32(58)66)86-50-42(76)44(36(70)29(17-60)82-50)84-49-40(74)37(71)35(69)28(16-59)81-49/h7,22,24-51,59-76H,8-21H2,1-6H3/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+,51+,54-,55+,56-,58-/m0/s1
• InChIKey: WHADRFMYRLBVAJ-GLPVPNEUSA-N
• XLogP: -6.02
• TPSA: 473.51 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.36
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162903298) is [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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]2[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@]6(C)C[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)OC[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is WHADRFMYRLBVAJ-GLPVPNEUSA-N. The full InChI is InChI=1S/C58H94O29/c1-22-43(83-47-39(73)33(67)26(64)18-78-47)38(72)41(75)48(80-22)85-45-34(68)27(65)19-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(63)46(57(20-61,21-62)31(54)9-10-55(30,5)56(23,6)15-32(58)66)86-50-42(76)44(36(70)29(17-60)82-50)84-49-40(74)37(71)35(69)28(16-59)81-49/h7,22,24-51,59-76H,8-21H2,1-6H3/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+,51+,54-,55+,56-,58-/m0/s1.

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

[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1255.36 g/mol, XLogP of -6.02, 14 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aS,6aR,6bR,8aR,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162903298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).