4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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

C44H72FNO3 — CID 123856588

About 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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

4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 123856588) has the molecular formula C44H72FNO3 and a molecular weight of 682.06 g/mol. Its IUPAC name is 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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: 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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: 123856588
• Molecular Formula: C44H72FNO3
• Molecular Weight: 682.06 g/mol
• Exact Mass: 681.55
• IUPAC Name: 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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: CCCCC1CCC2(NCCCC(C)(C)O)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H72FNO3/c1-9-10-12-31-17-25-44(46-28-11-20-38(2,3)49)27-26-41(7)33(36(31)44)13-14-35-40(6)21-18-32(39(4,5)34(40)19-22-42(35,41)8)30-15-23-43(29-45,24-16-30)37(47)48/h15,18,31,33-36,46,49H,9-14,16-17,19-29H2,1-8H3,(H,47,48)
• InChIKey: QBYQCMKBZGIDEY-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.06
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 123856588) is 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 CCCCC1CCC2(NCCCC(C)(C)O)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 QBYQCMKBZGIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72FNO3/c1-9-10-12-31-17-25-44(46-28-11-20-38(2,3)49)27-26-41(7)33(36(31)44)13-14-35-40(6)21-18-32(39(4,5)34(40)19-22-42(35,41)8)30-15-23-43(29-45,24-16-30)37(47)48/h15,18,31,33-36,46,49H,9-14,16-17,19-29H2,1-8H3,(H,47,48).

What are the key properties of 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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?

4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 682.06 g/mol, XLogP of 10.84, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-butyl-3a-[(4-hydroxy-4-methylpentyl)amino]-5a,5b,8,8,11a-pentamethyl-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 123856588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).