[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C41H66O13 — CID 176520068

About [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 176520068) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 176520068
• Molecular Formula: C41H66O13
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.45
• IUPAC Name: [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1CC[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@]3(C)CCC3C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]34C)[C@@H]2[C@]1(C)O
• InChI: InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22-,23-,24?,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,37-,38+,39+,40-,41+/m1/s1
• InChIKey: WCHBFWOEFOZHMK-MOZRGNKQSA-N
• XLogP: 1.93
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 176520068) is [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1CC[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@]3(C)CCC3C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]34C)[C@@H]2[C@]1(C)O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is WCHBFWOEFOZHMK-MOZRGNKQSA-N. The full InChI is InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22-,23-,24?,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,37-,38+,39+,40-,41+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 766.97 g/mol, XLogP of 1.93, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 176520068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).