10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H35F3O — CID 144728945

About 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 144728945) has the molecular formula C25H35F3O and a molecular weight of 408.55 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 144728945
• Molecular Formula: C25H35F3O
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.26
• IUPAC Name: 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](/C=C/CC(F)(F)F)C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C25H35F3O/c1-16(5-4-12-25(26,27)28)20-8-9-21-19-7-6-17-15-18(29)10-13-23(17,2)22(19)11-14-24(20,21)3/h4-6,8,16,18-19,21-22,29H,7,9-15H2,1-3H3/b5-4+/t16-,18?,19?,21?,22?,23?,24?/m1/s1
• InChIKey: NMVJHVCURDDDNO-ZFUIHMQESA-N
• XLogP: 6.99
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 144728945) is 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](/C=C/CC(F)(F)F)C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is NMVJHVCURDDDNO-ZFUIHMQESA-N. The full InChI is InChI=1S/C25H35F3O/c1-16(5-4-12-25(26,27)28)20-8-9-21-19-7-6-17-15-18(29)10-13-23(17,2)22(19)11-14-24(20,21)3/h4-6,8,16,18-19,21-22,29H,7,9-15H2,1-3H3/b5-4+/t16-,18?,19?,21?,22?,23?,24?/m1/s1.

What are the key properties of 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 408.55 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).