(2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid

C42H66O15 — CID 46905094

About (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid

(2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid (PubChem CID 46905094) has the molecular formula C42H66O15 and a molecular weight of 810.97 g/mol. Its IUPAC name is (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid
• PubChem CID: 46905094
• Molecular Formula: C42H66O15
• Molecular Weight: 810.97 g/mol
• Exact Mass: 810.44
• IUPAC Name: (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid
• SMILES: C[C@H]1O[C@@H](OC2CC[C@@]3(C)C(CC[C@]4(C)C3C=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](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C42H66O15/c1-20-28(47)33(57-34-31(50)30(49)29(48)23(17-43)55-34)32(51)35(54-20)56-27-10-11-38(3)24(39(27,4)18-44)9-12-40(5)25(38)8-7-21-22-15-37(2,36(52)53)13-14-42(22,19-45)26(46)16-41(21,40)6/h7-8,20,23-35,43-51H,9-19H2,1-6H3,(H,52,53)/t20-,23-,24?,25?,26-,27?,28+,29-,30+,31-,32-,33+,34+,35+,37-,38+,39+,40-,41-,42-/m1/s1
• InChIKey: ZZPLELRHPJGMIH-HOMGMXHNSA-N
• XLogP: 0.75
• TPSA: 256.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.97
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid?

The IUPAC name of (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid (CID 46905094) is (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid.

What is the SMILES notation for (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid?

The canonical SMILES for (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid is C[C@H]1O[C@@H](OC2CC[C@@]3(C)C(CC[C@]4(C)C3C=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](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,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid?

The InChIKey is ZZPLELRHPJGMIH-HOMGMXHNSA-N. The full InChI is InChI=1S/C42H66O15/c1-20-28(47)33(57-34-31(50)30(49)29(48)23(17-43)55-34)32(51)35(54-20)56-27-10-11-38(3)24(39(27,4)18-44)9-12-40(5)25(38)8-7-21-22-15-37(2,36(52)53)13-14-42(22,19-45)26(46)16-41(21,40)6/h7-8,20,23-35,43-51H,9-19H2,1-6H3,(H,52,53)/t20-,23-,24?,25?,26-,27?,28+,29-,30+,31-,32-,33+,34+,35+,37-,38+,39+,40-,41-,42-/m1/s1.

What are the key properties of (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid?

(2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid has a molecular weight of 810.97 g/mol, XLogP of 0.75, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,5R,6aS,6bR,9R,12aS)-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-carboxylic acid is sourced from PubChem (CID 46905094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).