ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate

C24H31FO4 — CID 170453078

IUPACethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C24H31FO4/c1-5-29-21(28)12-18-14(2)10-19-17-7-6-15-11-16(26)8-9-23(15,4)24(17,25)20(27)13-22(18,19)3/h8-9,11-12,14,17,19-20,27H,5-7,10,13H2,1-4H3/b18-12-
InChIKeyZZQITUIPUODKAL-PDGQHHTCSA-N
MW402.51 g/mol
LogP4.09
Rot. Bonds2

About ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate

ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate (PubChem CID 170453078) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate
PubChem CID170453078
Molecular FormulaC24H31FO4
Molecular Weight402.51 g/mol
Exact Mass402.22
IUPAC Nameethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C24H31FO4/c1-5-29-21(28)12-18-14(2)10-19-17-7-6-15-11-16(26)8-9-23(15,4)24(17,25)20(27)13-22(18,19)3/h8-9,11-12,14,17,19-20,27H,5-7,10,13H2,1-4H3/b18-12-
InChIKeyZZQITUIPUODKAL-PDGQHHTCSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10925673
10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 4204365
(8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde
CID 158697096
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
(2R,3R,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-2,3,11-trihydroxy-2-(2-hydroxyacetyl)-10a,12a-dimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 154726069
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
(8S,10S,13S,14S,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 24820728
[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 3824685
(8S,10S,11S,13S,14S)-17-ethylsulfonyl-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70565563
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70580639
(8R,9R,10S,11S,13S,14R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124899178

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate (CID 170453078) is ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate is CCOC(=O)/C=C1/C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.
What is the InChIKey of ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate?
The InChIKey is ZZQITUIPUODKAL-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H31FO4/c1-5-29-21(28)12-18-14(2)10-19-17-7-6-15-11-16(26)8-9-23(15,4)24(17,25)20(27)13-22(18,19)3/h8-9,11-12,14,17,19-20,27H,5-7,10,13H2,1-4H3/b18-12-.
What are the key properties of ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate?
ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate has a molecular weight of 402.51 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate is sourced from PubChem (CID 170453078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).