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

C23H31F3O3 — CID 6426215

IUPAC(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C23H31F3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3
InChIKeyXMFYUFNYYIKKQW-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.63
Rot. Bonds2

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

(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate (PubChem CID 6426215) has the molecular formula C23H31F3O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate
PubChem CID6426215
Molecular FormulaC23H31F3O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C23H31F3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3
InChIKeyXMFYUFNYYIKKQW-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate (CID 6426215) is (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate is CC(=O)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C.
What is the InChIKey of (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is XMFYUFNYYIKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3.
What are the key properties of (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate?
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 412.49 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 6426215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).