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

C53H86O24 — CID 162935137

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (PubChem CID 162935137) has the molecular formula C53H86O24 and a molecular weight of 1107.25 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• PubChem CID: 162935137
• Molecular Formula: C53H86O24
• Molecular Weight: 1107.25 g/mol
• Exact Mass: 1106.55
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(C(=O)OC[C@H]6O[C@@H](OC[C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)38(65)36(63)28(18-55)74-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-29-37(64)39(66)40(67)44(75-29)71-19-27(59)35(62)26(58)17-54/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26-,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44-,45+,46+,48+,49-,50+,51-,52-,53-/m1/s1
• InChIKey: HAQBBSIYPWGQLX-VITDHIGZSA-N
• XLogP: -3.90
• TPSA: 405.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.25
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (CID 162935137) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(C(=O)OC[C@H]6O[C@@H](OC[C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.

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

The InChIKey is HAQBBSIYPWGQLX-VITDHIGZSA-N. The full InChI is InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)38(65)36(63)28(18-55)74-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-29-37(64)39(66)40(67)44(75-29)71-19-27(59)35(62)26(58)17-54/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26-,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44-,45+,46+,48+,49-,50+,51-,52-,53-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate has a molecular weight of 1107.25 g/mol, XLogP of -3.90, 16 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 162935137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).