(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C38H55FO4 — CID 121346566

About (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 121346566) has the molecular formula C38H55FO4 and a molecular weight of 594.85 g/mol. Its IUPAC name is (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 121346566
• Molecular Formula: C38H55FO4
• Molecular Weight: 594.85 g/mol
• Exact Mass: 594.41
• IUPAC Name: (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O
• InChI: InChI=1S/C38H55FO4/c1-23(2)30-27(41)20-38(22-40)19-18-35(6)26(31(30)38)8-9-29-34(5)14-12-25(33(3,4)28(34)13-15-36(29,35)7)24-10-16-37(21-39,17-11-24)32(42)43/h10,12,23,26,28-29,40H,8-9,11,13-22H2,1-7H3,(H,42,43)/t26-,28+,29-,34+,35-,36-,37+,38+/m1/s1
• InChIKey: MRBNIGSKOPIFAG-MUEVBNPUSA-N
• XLogP: 8.65
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 121346566) is (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O.

What is the InChIKey of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is MRBNIGSKOPIFAG-MUEVBNPUSA-N. The full InChI is InChI=1S/C38H55FO4/c1-23(2)30-27(41)20-38(22-40)19-18-35(6)26(31(30)38)8-9-29-34(5)14-12-25(33(3,4)28(34)13-15-36(29,35)7)24-10-16-37(21-39,17-11-24)32(42)43/h10,12,23,26,28-29,40H,8-9,11,13-22H2,1-7H3,(H,42,43)/t26-,28+,29-,34+,35-,36-,37+,38+/m1/s1.

What are the key properties of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 594.85 g/mol, XLogP of 8.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 121346566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).