fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C28H43FO2 — CID 142957279

About fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 142957279) has the molecular formula C28H43FO2 and a molecular weight of 430.65 g/mol. Its IUPAC name is fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

• Compound Name: fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• PubChem CID: 142957279
• Molecular Formula: C28H43FO2
• Molecular Weight: 430.65 g/mol
• Exact Mass: 430.32
• IUPAC Name: fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• SMILES: CC=C(C)C1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCC(=O)OF)C1
• InChI: InChI=1S/C28H43FO2/c1-6-18(2)20-13-15-27(4)21(17-20)8-9-22-24-11-10-23(19(3)7-12-26(30)31-29)28(24,5)16-14-25(22)27/h6,8,19-20,22-25H,7,9-17H2,1-5H3/t19-,20?,22?,23?,24?,25?,27?,28?/m1/s1
• InChIKey: VOZFGAKLTXVFLT-LHGORIIGSA-N
• XLogP: 7.99
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.65
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The IUPAC name of fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 142957279) is fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

What is the SMILES notation for fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The canonical SMILES for fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is CC=C(C)C1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCC(=O)OF)C1.

What is the InChIKey of fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The InChIKey is VOZFGAKLTXVFLT-LHGORIIGSA-N. The full InChI is InChI=1S/C28H43FO2/c1-6-18(2)20-13-15-27(4)21(17-20)8-9-22-24-11-10-23(19(3)7-12-26(30)31-29)28(24,5)16-14-25(22)27/h6,8,19-20,22-25H,7,9-17H2,1-5H3/t19-,20?,22?,23?,24?,25?,27?,28?/m1/s1.

What are the key properties of fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 430.65 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro (4R)-4-(3-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 142957279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).