(1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C39H58FNO4 — CID 155023725

About (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 155023725) has the molecular formula C39H58FNO4 and a molecular weight of 623.89 g/mol. Its IUPAC name is (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 155023725
• Molecular Formula: C39H58FNO4
• Molecular Weight: 623.89 g/mol
• Exact Mass: 623.43
• IUPAC Name: (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4C5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H58FNO4/c1-24(2)26-12-19-39(41-22-31(42)43)21-20-36(6)28(32(26)39)8-9-30-35(5)15-13-27(34(3,4)29(35)14-16-37(30,36)7)25-10-17-38(23-40,18-11-25)33(44)45/h10,13,26,28-30,32,41H,1,8-9,11-12,14-23H2,2-7H3,(H,42,43)(H,44,45)/t26-,28+,29-,30+,32+,35?,36+,37+,38-,39-/m0/s1
• InChIKey: SYMOEYCPRHYQPG-WRRDOFHUSA-N
• XLogP: 8.76
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.89
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 155023725) is (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4C5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is SYMOEYCPRHYQPG-WRRDOFHUSA-N. The full InChI is InChI=1S/C39H58FNO4/c1-24(2)26-12-19-39(41-22-31(42)43)21-20-36(6)28(32(26)39)8-9-30-35(5)15-13-27(34(3,4)29(35)14-16-37(30,36)7)25-10-17-38(23-40,18-11-25)33(44)45/h10,13,26,28-30,32,41H,1,8-9,11-12,14-23H2,2-7H3,(H,42,43)(H,44,45)/t26-,28+,29-,30+,32+,35?,36+,37+,38-,39-/m0/s1.

What are the key properties of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 623.89 g/mol, XLogP of 8.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11bR,13aR,13bR)-3a-(carboxymethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155023725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).