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

C58H94O26 — CID 162947013

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

[(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162947013) has the molecular formula C58H94O26 and a molecular weight of 1207.36 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162947013
• Molecular Formula: C58H94O26
• Molecular Weight: 1207.36 g/mol
• Exact Mass: 1206.60
• IUPAC Name: [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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](O)[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](C)[C@H](O)C(O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C58H94O26/c1-23-32(62)35(65)38(68)47(77-23)81-43-28(20-59)78-48(41(71)37(43)67)82-49-39(69)36(66)40(70)50(83-49)84-52(74)58-17-15-53(3,4)19-26(58)25-9-10-30-54(5)13-12-31(55(6,22-60)29(54)11-14-57(30,8)56(25,7)16-18-58)79-51-45(34(64)27(61)21-75-51)80-44-33(63)24(2)76-46(73)42(44)72/h9,23-24,26-51,59-73H,10-22H2,1-8H3/t23-,24-,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-,57-,58+/m1/s1
• InChIKey: JDKLFNQJKCLOAM-QNTMSGCESA-N
• XLogP: -2.59
• TPSA: 412.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.36
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162947013) is [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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](O)[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](C)[C@H](O)C(O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H]1O.

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

The InChIKey is JDKLFNQJKCLOAM-QNTMSGCESA-N. The full InChI is InChI=1S/C58H94O26/c1-23-32(62)35(65)38(68)47(77-23)81-43-28(20-59)78-48(41(71)37(43)67)82-49-39(69)36(66)40(70)50(83-49)84-52(74)58-17-15-53(3,4)19-26(58)25-9-10-30-54(5)13-12-31(55(6,22-60)29(54)11-14-57(30,8)56(25,7)16-18-58)79-51-45(34(64)27(61)21-75-51)80-44-33(63)24(2)76-46(73)42(44)72/h9,23-24,26-51,59-73H,10-22H2,1-8H3/t23-,24-,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-,57-,58+/m1/s1.

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

[(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1207.36 g/mol, XLogP of -2.59, 12 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).