4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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

C42H63FN2O4 — CID 123357964

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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

4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 123357964) has the molecular formula C42H63FN2O4 and a molecular weight of 678.97 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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: 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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: 123357964
• Molecular Formula: C42H63FN2O4
• Molecular Weight: 678.97 g/mol
• Exact Mass: 678.48
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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)C1CCC2(NCCN3CCOC3=O)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C42H63FN2O4/c1-27(2)29-12-19-42(44-22-23-45-24-25-49-36(45)48)21-20-39(6)31(34(29)42)8-9-33-38(5)15-13-30(37(3,4)32(38)14-16-40(33,39)7)28-10-17-41(26-43,18-11-28)35(46)47/h10,13,29,31-34,44H,1,8-9,11-12,14-26H2,2-7H3,(H,46,47)
• InChIKey: KYIUMEVVLMPZTL-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.97
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 123357964) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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)C1CCC2(NCCN3CCOC3=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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 KYIUMEVVLMPZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63FN2O4/c1-27(2)29-12-19-42(44-22-23-45-24-25-49-36(45)48)21-20-39(6)31(34(29)42)8-9-33-38(5)15-13-30(37(3,4)32(38)14-16-40(33,39)7)28-10-17-41(26-43,18-11-28)35(46)47/h10,13,29,31-34,44H,1,8-9,11-12,14-26H2,2-7H3,(H,46,47).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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?

4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 678.97 g/mol, XLogP of 9.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 123357964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).