(1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C27H32FNO3 — CID 44580735

About (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580735) has the molecular formula C27H32FNO3 and a molecular weight of 437.56 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• PubChem CID: 44580735
• Molecular Formula: C27H32FNO3
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.24
• IUPAC Name: (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES: CC(C)c1cc2c(cc1NC(=O)c1ccc(F)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
• InChI: InChI=1S/C27H32FNO3/c1-16(2)20-14-18-8-11-23-26(3,12-5-13-27(23,4)25(31)32)21(18)15-22(20)29-24(30)17-6-9-19(28)10-7-17/h6-7,9-10,14-16,23H,5,8,11-13H2,1-4H3,(H,29,30)(H,31,32)/t23-,26-,27-/m1/s1
• InChIKey: BAKJJGRFICIHHE-XSBVVTFOSA-N
• XLogP: 6.30
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The IUPAC name of (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580735) is (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

What is the SMILES notation for (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The canonical SMILES for (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)c1ccc(F)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.

What is the InChIKey of (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The InChIKey is BAKJJGRFICIHHE-XSBVVTFOSA-N. The full InChI is InChI=1S/C27H32FNO3/c1-16(2)20-14-18-8-11-23-26(3,12-5-13-27(23,4)25(31)32)21(18)15-22(20)29-24(30)17-6-9-19(28)10-7-17/h6-7,9-10,14-16,23H,5,8,11-13H2,1-4H3,(H,29,30)(H,31,32)/t23-,26-,27-/m1/s1.

What are the key properties of (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

(1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 437.56 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).