methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate

C22H27FO4 — CID 125035786

IUPACmethyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIInChI=1S/C22H27FO4/c1-21-7-6-13(24)9-16(21)17(23)10-14-15-5-4-12(8-19(26)27-3)22(15,2)11-18(25)20(14)21/h8-9,14-15,17,20H,4-7,10-11H2,1-3H3/b12-8+/t14-,15-,17-,20+,21+,22+/m1/s1
InChIKeyRMDJMPHXGCYQJX-UHTSNGGFSA-N
MW374.45 g/mol
LogP3.74
Rot. Bonds1

About methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate

methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate (PubChem CID 125035786) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
PubChem CID125035786
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Namemethyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIInChI=1S/C22H27FO4/c1-21-7-6-13(24)9-16(21)17(23)10-14-15-5-4-12(8-19(26)27-3)22(15,2)11-18(25)20(14)21/h8-9,14-15,17,20H,4-7,10-11H2,1-3H3/b12-8+/t14-,15-,17-,20+,21+,22+/m1/s1
InChIKeyRMDJMPHXGCYQJX-UHTSNGGFSA-N
XLogP3.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 5354401
methyl (2Z)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 6385100
methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
CID 99568508
methyl (2Z)-2-[(1'S,2'R,7'R,9'S,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ylidene]acetate
CID 134990529
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
(6S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 117066110
[(6S,8S,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 164766712
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate (CID 125035786) is methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate is COC(=O)/C=C1\CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C.
What is the InChIKey of methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
The InChIKey is RMDJMPHXGCYQJX-UHTSNGGFSA-N. The full InChI is InChI=1S/C22H27FO4/c1-21-7-6-13(24)9-16(21)17(23)10-14-15-5-4-12(8-19(26)27-3)22(15,2)11-18(25)20(14)21/h8-9,14-15,17,20H,4-7,10-11H2,1-3H3/b12-8+/t14-,15-,17-,20+,21+,22+/m1/s1.
What are the key properties of methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate has a molecular weight of 374.45 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate is sourced from PubChem (CID 125035786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).