(16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C26H31FO2 — CID 12006041

IUPAC(16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\c1ccccc1F)C2=O
InChIInChI=1S/C26H31FO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/b17-13+
InChIKeyGEMAOHATSXXMSE-GHRIWEEISA-N
MW394.53 g/mol
LogP5.71
Rot. Bonds1

About (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

(16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 12006041) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID12006041
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name(16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\c1ccccc1F)C2=O
InChIInChI=1S/C26H31FO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/b17-13+
InChIKeyGEMAOHATSXXMSE-GHRIWEEISA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 12006041) is (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\c1ccccc1F)C2=O.
What is the InChIKey of (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GEMAOHATSXXMSE-GHRIWEEISA-N. The full InChI is InChI=1S/C26H31FO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/b17-13+.
What are the key properties of (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 394.53 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-16-[(2-fluorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 12006041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).