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

C42H68O13 — CID 162960320

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

[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162960320) has the molecular formula C42H68O13 and a molecular weight of 780.99 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162960320
• Molecular Formula: C42H68O13
• Molecular Weight: 780.99 g/mol
• Exact Mass: 780.47
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=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)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H68O13/c1-21-28(45)30(47)32(49)34(52-21)55-36(51)42-16-14-37(2,3)18-23(42)22-8-9-26-38(4)12-11-27(54-35-33(50)31(48)29(46)24(19-43)53-35)39(5,20-44)25(38)10-13-41(26,7)40(22,6)15-17-42/h8,21,23-35,43-50H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1
• InChIKey: UODQOYXKVYQATL-MPZMNCCLSA-N
• XLogP: 2.32
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.99
LogP ≤ 5	2.32
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,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162960320) is [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=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)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is UODQOYXKVYQATL-MPZMNCCLSA-N. The full InChI is InChI=1S/C42H68O13/c1-21-28(45)30(47)32(49)34(52-21)55-36(51)42-16-14-37(2,3)18-23(42)22-8-9-26-38(4)12-11-27(54-35-33(50)31(48)29(46)24(19-43)53-35)39(5,20-44)25(38)10-13-41(26,7)40(22,6)15-17-42/h8,21,23-35,43-50H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1.

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

[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 780.99 g/mol, XLogP of 2.32, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162960320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).