3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C45H63F2NO4 — CID 145344721

About 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344721) has the molecular formula C45H63F2NO4 and a molecular weight of 720.00 g/mol. Its IUPAC name is 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344721
• Molecular Formula: C45H63F2NO4
• Molecular Weight: 720.00 g/mol
• Exact Mass: 719.47
• IUPAC Name: 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNC(F)(F)c2ccccc2)CC1=O
• InChI: InChI=1S/C45H63F2NO4/c1-26(2)38-35(50)25-44(21-22-48-45(46,47)28-11-9-8-10-12-28)20-16-33-30(39(38)44)13-14-37-42(33,6)19-17-36-41(4,5)29(15-18-43(36,37)7)23-34(49)31-24-32(27(31)3)40(51)52/h8-12,26-27,29-33,36-37,48H,13-25H2,1-7H3,(H,51,52)
• InChIKey: LUCPXBQJEUFXEJ-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.00
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344721) is 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNC(F)(F)c2ccccc2)CC1=O.

What is the InChIKey of 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is LUCPXBQJEUFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63F2NO4/c1-26(2)38-35(50)25-44(21-22-48-45(46,47)28-11-9-8-10-12-28)20-16-33-30(39(38)44)13-14-37-42(33,6)19-17-36-41(4,5)29(15-18-43(36,37)7)23-34(49)31-24-32(27(31)3)40(51)52/h8-12,26-27,29-33,36-37,48H,13-25H2,1-7H3,(H,51,52).

What are the key properties of 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 720.00 g/mol, XLogP of 10.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).