(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C26H30O2 — CID 11653674

IUPAC(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(CC=C4CC(=O)/C(=C/c5ccccc5)CC43C)C1CCC2=O
InChIInChI=1S/C26H30O2/c1-25-13-12-22-20(21(25)10-11-24(25)28)9-8-19-15-23(27)18(16-26(19,22)2)14-17-6-4-3-5-7-17/h3-8,14,20-22H,9-13,15-16H2,1-2H3/b18-14+
InChIKeySLCBIYGYXYWMJF-NBVRZTHBSA-N
MW374.52 g/mol
LogP5.78
Rot. Bonds1

About (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 11653674) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID11653674
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Name(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(CC=C4CC(=O)/C(=C/c5ccccc5)CC43C)C1CCC2=O
InChIInChI=1S/C26H30O2/c1-25-13-12-22-20(21(25)10-11-24(25)28)9-8-19-15-23(27)18(16-26(19,22)2)14-17-6-4-3-5-7-17/h3-8,14,20-22H,9-13,15-16H2,1-2H3/b18-14+
InChIKeySLCBIYGYXYWMJF-NBVRZTHBSA-N
XLogP5.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
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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Related Compounds

3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11689396
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;triphenylstannane
CID 173369223
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
sodium (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate
CID 91668474
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 11653674) is (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is CC12CCC3C(CC=C4CC(=O)/C(=C/c5ccccc5)CC43C)C1CCC2=O.
What is the InChIKey of (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is SLCBIYGYXYWMJF-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H30O2/c1-25-13-12-22-20(21(25)10-11-24(25)28)9-8-19-15-23(27)18(16-26(19,22)2)14-17-6-4-3-5-7-17/h3-8,14,20-22H,9-13,15-16H2,1-2H3/b18-14+.
What are the key properties of (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 374.52 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 11653674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).