[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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

C48H78O19 — CID 163189992

About [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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

[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 163189992) has the molecular formula C48H78O19 and a molecular weight of 959.13 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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: [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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: 163189992
• Molecular Formula: C48H78O19
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.51
• IUPAC Name: [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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@](C)(O[C@H]2C[C@@]3(C)[C@@H]([C@H](O)C[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@](C)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H78O19/c1-21-29(53)33(57)37(60)47(8,66-21)67-26-17-43(4)28-10-9-22-23-15-42(2,3)11-13-48(23,41(61)65-39-34(58)30(54)25(52)19-62-39)14-12-45(22,6)46(28,7)16-24(51)36(43)44(5,20-50)38(26)64-40-35(59)32(56)31(55)27(18-49)63-40/h9,21,23-40,49-60H,10-20H2,1-8H3/t21-,23-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,43+,44-,45+,46+,47+,48-/m0/s1
• InChIKey: XJEHYUXKXSRCTL-FTKGMKORSA-N
• XLogP: -0.89
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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 [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 163189992) is [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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@](C)(O[C@H]2C[C@@]3(C)[C@@H]([C@H](O)C[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@](C)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 XJEHYUXKXSRCTL-FTKGMKORSA-N. The full InChI is InChI=1S/C48H78O19/c1-21-29(53)33(57)37(60)47(8,66-21)67-26-17-43(4)28-10-9-22-23-15-42(2,3)11-13-48(23,41(61)65-39-34(58)30(54)25(52)19-62-39)14-12-45(22,6)46(28,7)16-24(51)36(43)44(5,20-50)38(26)64-40-35(59)32(56)31(55)27(18-49)63-40/h9,21,23-40,49-60H,10-20H2,1-8H3/t21-,23-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,43+,44-,45+,46+,47+,48-/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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?

[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 959.13 g/mol, XLogP of -0.89, 8 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-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 163189992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).