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

C36H58O13 — CID 24854254

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 24854254) has the molecular formula C36H58O13 and a molecular weight of 698.85 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 24854254
• Molecular Formula: C36H58O13
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.39
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]1(O)CO
• InChI: InChI=1S/C36H58O13/c1-18-24-19-5-6-22-31(2)13-20(41)28(45)35(15-38,16-39)23(31)7-8-33(22,4)32(19,3)9-10-34(24,11-12-36(18,47)17-40)30(46)49-29-27(44)26(43)25(42)21(14-37)48-29/h5,18,20-29,37-45,47H,6-17H2,1-4H3/t18-,20+,21-,22-,23-,24+,25-,26+,27-,28-,29+,31-,32-,33-,34-,36-/m1/s1
• InChIKey: DSXDJYGSWSBVSI-YSPUNIATSA-N
• XLogP: -0.65
• TPSA: 237.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 24854254) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]1(O)CO.

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

The InChIKey is DSXDJYGSWSBVSI-YSPUNIATSA-N. The full InChI is InChI=1S/C36H58O13/c1-18-24-19-5-6-22-31(2)13-20(41)28(45)35(15-38,16-39)23(31)7-8-33(22,4)32(19,3)9-10-34(24,11-12-36(18,47)17-40)30(46)49-29-27(44)26(43)25(42)21(14-37)48-29/h5,18,20-29,37-45,47H,6-17H2,1-4H3/t18-,20+,21-,22-,23-,24+,25-,26+,27-,28-,29+,31-,32-,33-,34-,36-/m1/s1.

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 698.85 g/mol, XLogP of -0.65, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-2,10,11-trihydroxy-2,9,9-tris(hydroxymethyl)-1,6a,6b,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 24854254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).