[(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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

C57H92O28 — CID 176519995

About [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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 176519995) has the molecular formula C57H92O28 and a molecular weight of 1225.33 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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: 176519995
• Molecular Formula: C57H92O28
• Molecular Weight: 1225.33 g/mol
• Exact Mass: 1224.58
• IUPAC Name: [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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]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]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]2OC[C@@](O)(CO)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,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-,52+,53+,54+,56+,57+/m1/s1
• InChIKey: CYBWUNOAQPMRBA-FOGVQFKOSA-N
• XLogP: -5.38
• TPSA: 453.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.33
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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 176519995) is [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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]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]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]2OC[C@@](O)(CO)[C@H]2O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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 CYBWUNOAQPMRBA-FOGVQFKOSA-N. The full InChI is InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,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-,52+,53+,54+,56+,57+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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 1225.33 g/mol, XLogP of -5.38, 14 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R)-4-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5R,6aR,6aR,6bS,8aR,10R,11S,12aS,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4R,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 176519995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).