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

C44H68O15 — CID 162925545

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

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162925545) has the molecular formula C44H68O15 and a molecular weight of 837.01 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162925545
• Molecular Formula: C44H68O15
• Molecular Weight: 837.01 g/mol
• Exact Mass: 836.46
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@@]6(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C44H68O15/c1-22(47)55-20-26-31(49)33(51)34(52)36(57-26)58-29-11-12-40(4)27(41(29,5)21-46)10-13-43(7)28(40)9-8-23-24-18-39(2,3)14-16-44(24,17-15-42(23,43)6)38(54)59-37-35(53)32(50)30(48)25(19-45)56-37/h8,21,24-37,45,48-53H,9-20H2,1-7H3/t24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,40+,41+,42-,43-,44-/m1/s1
• InChIKey: FNSXRAISABPGKU-MIQJGWGZSA-N
• XLogP: 2.07
• TPSA: 238.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.01
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162925545) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@@]6(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is FNSXRAISABPGKU-MIQJGWGZSA-N. The full InChI is InChI=1S/C44H68O15/c1-22(47)55-20-26-31(49)33(51)34(52)36(57-26)58-29-11-12-40(4)27(41(29,5)21-46)10-13-43(7)28(40)9-8-23-24-18-39(2,3)14-16-44(24,17-15-42(23,43)6)38(54)59-37-35(53)32(50)30(48)25(19-45)56-37/h8,21,24-37,45,48-53H,9-20H2,1-7H3/t24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,40+,41+,42-,43-,44-/m1/s1.

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

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 837.01 g/mol, XLogP of 2.07, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162925545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).