7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C30H46F2O3 — CID 134253525

About 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 134253525) has the molecular formula C30H46F2O3 and a molecular weight of 492.69 g/mol. Its IUPAC name is 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 134253525
• Molecular Formula: C30H46F2O3
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.34
• IUPAC Name: 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CC(F)(F)C43C)C2C1C
• InChI: InChI=1S/C30H46F2O3/c1-17-10-13-29(24(34)35)15-14-27(6)19(23(29)18(17)2)8-9-20-26(5)12-11-22(33)25(3,4)21(26)16-30(31,32)28(20,27)7/h8,17-18,20-23,33H,9-16H2,1-7H3,(H,34,35)
• InChIKey: QHPOHFUOBWJXOV-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 134253525) is 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CC(F)(F)C43C)C2C1C.

What is the InChIKey of 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is QHPOHFUOBWJXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2O3/c1-17-10-13-29(24(34)35)15-14-27(6)19(23(29)18(17)2)8-9-20-26(5)12-11-22(33)25(3,4)21(26)16-30(31,32)28(20,27)7/h8,17-18,20-23,33H,9-16H2,1-7H3,(H,34,35).

What are the key properties of 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 492.69 g/mol, XLogP of 7.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 134253525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).