[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate

C23H21F3O4 — CID 71586796

IUPAC[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate
SMILESCOc1ccc2c3c(ccc2c1)[C@@H]1C/C(=C(/OC(C)=O)C(F)(F)F)C(=O)[C@@]1(C)CC3
InChIInChI=1S/C23H21F3O4/c1-12(27)30-21(23(24,25)26)18-11-19-17-6-4-13-10-14(29-3)5-7-15(13)16(17)8-9-22(19,2)20(18)28/h4-7,10,19H,8-9,11H2,1-3H3/b21-18-/t19-,22-/m0/s1
InChIKeyYIODTVGTQJKFMM-QGPSGZEKSA-N
MW418.41 g/mol
LogP5.24
Rot. Bonds2

About [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate

[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate (PubChem CID 71586796) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate
PubChem CID71586796
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate
SMILESCOc1ccc2c3c(ccc2c1)[C@@H]1C/C(=C(/OC(C)=O)C(F)(F)F)C(=O)[C@@]1(C)CC3
InChIInChI=1S/C23H21F3O4/c1-12(27)30-21(23(24,25)26)18-11-19-17-6-4-13-10-14(29-3)5-7-15(13)16(17)8-9-22(19,2)20(18)28/h4-7,10,19H,8-9,11H2,1-3H3/b21-18-/t19-,22-/m0/s1
InChIKeyYIODTVGTQJKFMM-QGPSGZEKSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate with MolForge

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Related Compounds

8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
CID 626328
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 22295889
(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
CID 101287778
[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22809878
(13R,14R)-3-methoxy-11,12,13,14,15,17-hexahydrocyclopenta[a]phenanthren-16-one
CID 57376665
(13S)-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthren-17-ol
CID 22295689
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 70389001
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(6-methoxy-1,2-dihydrocyclobuta[a]naphthalen-2-yl)methanamine
CID 14924019

Frequently Asked Questions

What is the IUPAC name of [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate (CID 71586796) is [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate is COc1ccc2c3c(ccc2c1)[C@@H]1C/C(=C(/OC(C)=O)C(F)(F)F)C(=O)[C@@]1(C)CC3.
What is the InChIKey of [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate?
The InChIKey is YIODTVGTQJKFMM-QGPSGZEKSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-12(27)30-21(23(24,25)26)18-11-19-17-6-4-13-10-14(29-3)5-7-15(13)16(17)8-9-22(19,2)20(18)28/h4-7,10,19H,8-9,11H2,1-3H3/b21-18-/t19-,22-/m0/s1.
What are the key properties of [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate?
[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate has a molecular weight of 418.41 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate is sourced from PubChem (CID 71586796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).