(1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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

C43H68FNO3 — CID 138656295

About (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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 138656295) has the molecular formula C43H68FNO3 and a molecular weight of 666.02 g/mol. Its IUPAC name is (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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: 138656295
• Molecular Formula: C43H68FNO3
• Molecular Weight: 666.02 g/mol
• Exact Mass: 665.52
• IUPAC Name: (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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)C1CC[C@]2(NCCCC(C)(C)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(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/C43H68FNO3/c1-28(2)30-15-23-43(45-26-10-18-37(3,4)48)25-24-40(8)32(35(30)43)11-12-34-39(7)19-16-31(38(5,6)33(39)17-20-41(34,40)9)29-13-21-42(27-44,22-14-29)36(46)47/h13,16,30,32-35,45,48H,1,10-12,14-15,17-27H2,2-9H3,(H,46,47)/t30?,32-,33+,34-,35-,39+,40-,41-,42+,43+/m1/s1
• InChIKey: VMTRUECULOCMDL-MDXYDNNJSA-N
• XLogP: 10.22
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.02
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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 138656295) is (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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)C1CC[C@]2(NCCCC(C)(C)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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 VMTRUECULOCMDL-MDXYDNNJSA-N. The full InChI is InChI=1S/C43H68FNO3/c1-28(2)30-15-23-43(45-26-10-18-37(3,4)48)25-24-40(8)32(35(30)43)11-12-34-39(7)19-16-31(38(5,6)33(39)17-20-41(34,40)9)29-13-21-42(27-44,22-14-29)36(46)47/h13,16,30,32-35,45,48H,1,10-12,14-15,17-27H2,2-9H3,(H,46,47)/t30?,32-,33+,34-,35-,39+,40-,41-,42+,43+/m1/s1.

What are the key properties of (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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 666.02 g/mol, XLogP of 10.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(4-hydroxy-4-methylpentyl)amino]-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 138656295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).