(2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid

C48H76O23S — CID 163105152

About (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid

(2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid (PubChem CID 163105152) has the molecular formula C48H76O23S and a molecular weight of 1053.18 g/mol. Its IUPAC name is (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid
• PubChem CID: 163105152
• Molecular Formula: C48H76O23S
• Molecular Weight: 1053.18 g/mol
• Exact Mass: 1052.45
• IUPAC Name: (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid
• 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)O)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C48H76O23S/c1-21-30(54)37(69-40-35(59)33(57)36(25(18-50)67-40)71-72(62,63)64)38(70-39-34(58)32(56)31(55)24(17-49)66-39)41(65-21)68-29-10-11-44(3)26(45(29,4)19-51)9-12-46(5)27(44)8-7-22-23-15-43(2,42(60)61)13-14-48(23,20-52)28(53)16-47(22,46)6/h7-8,21,24-41,49-59H,9-20H2,1-6H3,(H,60,61)(H,62,63,64)/t21-,24-,25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38-,39+,40+,41+,43+,44+,45+,46-,47-,48-/m1/s1
• InChIKey: NBGLIWFDJBFQQQ-RJKBQYOXSA-N
• XLogP: -1.60
• TPSA: 378.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.18
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid?

The IUPAC name of (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid (CID 163105152) is (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid.

What is the SMILES notation for (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid?

The canonical SMILES for (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid 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)O)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid?

The InChIKey is NBGLIWFDJBFQQQ-RJKBQYOXSA-N. The full InChI is InChI=1S/C48H76O23S/c1-21-30(54)37(69-40-35(59)33(57)36(25(18-50)67-40)71-72(62,63)64)38(70-39-34(58)32(56)31(55)24(17-49)66-39)41(65-21)68-29-10-11-44(3)26(45(29,4)19-51)9-12-46(5)27(44)8-7-22-23-15-43(2,42(60)61)13-14-48(23,20-52)28(53)16-47(22,46)6/h7-8,21,24-41,49-59H,9-20H2,1-6H3,(H,60,61)(H,62,63,64)/t21-,24-,25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38-,39+,40+,41+,43+,44+,45+,46-,47-,48-/m1/s1.

What are the key properties of (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid?

(2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid has a molecular weight of 1053.18 g/mol, XLogP of -1.60, 13 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(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-carboxylic acid is sourced from PubChem (CID 163105152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).