(3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C42H66O16 — CID 163026905

About (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

(3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 163026905) has the molecular formula C42H66O16 and a molecular weight of 826.97 g/mol. Its IUPAC name is (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 163026905
• Molecular Formula: C42H66O16
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.44
• IUPAC Name: (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: C[C@@]1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C42H66O16/c1-37(19-45)12-14-42(36(54)58-34-32(51)30(49)28(47)23(18-44)56-34)15-13-39(3)20(21(42)16-37)6-7-24-38(2)10-9-26(41(5,35(52)53)25(38)8-11-40(24,39)4)57-33-31(50)29(48)27(46)22(17-43)55-33/h6,21-34,43-51H,7-19H2,1-5H3,(H,52,53)/t21-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,37-,38+,39-,40-,41+,42+/m1/s1
• InChIKey: FDFRNDTWXKVHOD-OHMWTFQBSA-N
• XLogP: 0.35
• TPSA: 273.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 163026905) is (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is C[C@@]1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1.

What is the InChIKey of (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is FDFRNDTWXKVHOD-OHMWTFQBSA-N. The full InChI is InChI=1S/C42H66O16/c1-37(19-45)12-14-42(36(54)58-34-32(51)30(49)28(47)23(18-44)56-34)15-13-39(3)20(21(42)16-37)6-7-24-38(2)10-9-26(41(5,35(52)53)25(38)8-11-40(24,39)4)57-33-31(50)29(48)27(46)22(17-43)55-33/h6,21-34,43-51H,7-19H2,1-5H3,(H,52,53)/t21-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,37-,38+,39-,40-,41+,42+/m1/s1.

What are the key properties of (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

(3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 826.97 g/mol, XLogP of 0.35, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,4aS,6aR,6bS,8aR,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 163026905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).