(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C37H51FO5 — CID 155517405

About (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 155517405) has the molecular formula C37H51FO5 and a molecular weight of 594.81 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 155517405
• Molecular Formula: C37H51FO5
• Molecular Weight: 594.81 g/mol
• Exact Mass: 594.37
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6ccccc6F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C37H51FO5/c1-32(2)16-18-37(31(41)42)19-17-35(6)23(24(37)20-32)12-13-28-34(5)21-26(39)29(33(3,4)27(34)14-15-36(28,35)7)43-30(40)22-10-8-9-11-25(22)38/h8-12,24,26-29,39H,13-21H2,1-7H3,(H,41,42)/t24-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1
• InChIKey: OEYTTYOMGFTSEQ-VCIHGHCBSA-N
• XLogP: 8.21
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.81
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 155517405) is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6ccccc6F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is OEYTTYOMGFTSEQ-VCIHGHCBSA-N. The full InChI is InChI=1S/C37H51FO5/c1-32(2)16-18-37(31(41)42)19-17-35(6)23(24(37)20-32)12-13-28-34(5)21-26(39)29(33(3,4)27(34)14-15-36(28,35)7)43-30(40)22-10-8-9-11-25(22)38/h8-12,24,26-29,39H,13-21H2,1-7H3,(H,41,42)/t24-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 594.81 g/mol, XLogP of 8.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(2-fluorobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 155517405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).