(16E)-16-[(3-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 12006039

IUPAC(16E)-16-[(3-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\c1cccc(F)c1)C2=O
InChIInChI=1S/C26H31FO2/c1-25-10-8-20(28)15-18(25)6-7-21-22(25)9-11-26(2)23(21)14-17(24(26)29)12-16-4-3-5-19(27)13-16/h3-6,12-13,20-23,28H,7-11,14-15H2,1-2H3/b17-12+
InChIKeyJPKPGSNREZFIQX-SFQUDFHCSA-N
MW394.53 g/mol
LogP5.71
Rot. Bonds1

About (16E)-16-[(3-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-[(3-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 12006039) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is (16E)-16-[(3-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-[(3-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 CID12006039
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name(16E)-16-[(3-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\c1cccc(F)c1)C2=O
InChIInChI=1S/C26H31FO2/c1-25-10-8-20(28)15-18(25)6-7-21-22(25)9-11-26(2)23(21)14-17(24(26)29)12-16-4-3-5-19(27)13-16/h3-6,12-13,20-23,28H,7-11,14-15H2,1-2H3/b17-12+
InChIKeyJPKPGSNREZFIQX-SFQUDFHCSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (16E)-16-[(3-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-[(3-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 12006039) is (16E)-16-[(3-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-[(3-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-[(3-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\c1cccc(F)c1)C2=O.
What is the InChIKey of (16E)-16-[(3-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 JPKPGSNREZFIQX-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H31FO2/c1-25-10-8-20(28)15-18(25)6-7-21-22(25)9-11-26(2)23(21)14-17(24(26)29)12-16-4-3-5-19(27)13-16/h3-6,12-13,20-23,28H,7-11,14-15H2,1-2H3/b17-12+.
What are the key properties of (16E)-16-[(3-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-[(3-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-[(3-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 12006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).