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

C37H56O10 — CID 171666867

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

(4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 171666867) has the molecular formula C37H56O10 and a molecular weight of 660.85 g/mol. Its IUPAC name is (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 171666867
• Molecular Formula: C37H56O10
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.39
• IUPAC Name: (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@@]4(C)[C@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(C(=O)O)CC[C@@]34C)[C@@]2(C)C=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m1/s1
• InChIKey: LHZZULHOQSQSJN-AUNDLEJKSA-N
• XLogP: 4.42
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 171666867) is (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-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,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@@]4(C)[C@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(C(=O)O)CC[C@@]34C)[C@@]2(C)C=O)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is LHZZULHOQSQSJN-AUNDLEJKSA-N. The full InChI is InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m1/s1.

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

(4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 660.85 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,6aR,6bS,8aS,9R,10R,12aS,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 171666867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).