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

C47H72O20 — CID 167583226

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

(4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 167583226) has the molecular formula C47H72O20 and a molecular weight of 957.07 g/mol. Its IUPAC name is (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 167583226
• Molecular Formula: C47H72O20
• Molecular Weight: 957.07 g/mol
• Exact Mass: 956.46
• IUPAC Name: (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)C(O)C[C@]3(C)C(=CCC4C5(C)CC[C@H](O[C@@H]6OC(OC=O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@]43C)C2C1
• InChI: InChI=1S/C47H72O20/c1-42(2)13-14-47(41(59)60)22(15-42)21-7-8-26-43(3)11-10-28(44(4,19-49)25(43)9-12-45(26,5)46(21,6)16-27(47)52)64-40-36(66-39-33(57)31(55)30(54)24(17-48)63-39)35(34(58)38(67-40)62-20-50)65-37-32(56)29(53)23(51)18-61-37/h7,19-20,22-40,48,51-58H,8-18H2,1-6H3,(H,59,60)/t22?,23-,24?,25-,26?,27?,28+,29+,30+,31+,32?,33?,34+,35+,36?,37+,38?,39+,40-,43?,44?,45-,46-,47-/m1/s1
• InChIKey: JJDBQWOWQXXCOV-GNUDZWBRSA-N
• XLogP: -0.37
• TPSA: 318.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.07
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 167583226) is (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)C(O)C[C@]3(C)C(=CCC4C5(C)CC[C@H](O[C@@H]6OC(OC=O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@]43C)C2C1.

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

The InChIKey is JJDBQWOWQXXCOV-GNUDZWBRSA-N. The full InChI is InChI=1S/C47H72O20/c1-42(2)13-14-47(41(59)60)22(15-42)21-7-8-26-43(3)11-10-28(44(4,19-49)25(43)9-12-45(26,5)46(21,6)16-27(47)52)64-40-36(66-39-33(57)31(55)30(54)24(17-48)63-39)35(34(58)38(67-40)62-20-50)65-37-32(56)29(53)23(51)18-61-37/h7,19-20,22-40,48,51-58H,8-18H2,1-6H3,(H,59,60)/t22?,23-,24?,25-,26?,27?,28+,29+,30+,31+,32?,33?,34+,35+,36?,37+,38?,39+,40-,43?,44?,45-,46-,47-/m1/s1.

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

(4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 957.07 g/mol, XLogP of -0.37, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 167583226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).