[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C23H27FO4 — CID 70422020

IUPAC[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H27FO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h5-6,8,10,15-17,20H,4,7,9,11-12H2,1-3H3/t15-,16-,17-,20?,22-,23+/m0/s1
InChIKeyLKQNIIRSMDLGMK-ORBUFCEHSA-N
MW386.46 g/mol
LogP3.91
Rot. Bonds3

About [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70422020) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70422020
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H27FO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h5-6,8,10,15-17,20H,4,7,9,11-12H2,1-3H3/t15-,16-,17-,20?,22-,23+/m0/s1
InChIKeyLKQNIIRSMDLGMK-ORBUFCEHSA-N
XLogP3.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
[2-[(8R,9R,10R,11S,13S,14R)-11-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900443
[(8S,9S,10R,11S,13S,14S)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 67906065
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389
[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
CID 88652453
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810741
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 86738646
4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 22854103
methyl (8R,9S,10S,11R,13S,14S)-17-(2-acetyloxyacetyl)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-11-carboxylate
CID 162860698
[2-[(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,14-trimethyl-3-oxo-6,7,8,11,12,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129233278

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70422020) is [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is LKQNIIRSMDLGMK-ORBUFCEHSA-N. The full InChI is InChI=1S/C23H27FO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h5-6,8,10,15-17,20H,4,7,9,11-12H2,1-3H3/t15-,16-,17-,20?,22-,23+/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 386.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70422020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).