[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C20H25FO3 — CID 15125810

IUPAC[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(F)[C@H]3CC[C@]12C
InChIInChI=1S/C20H25FO3/c1-12(22)24-18-6-5-16-15-4-3-13-11-14(23)7-10-20(13,21)17(15)8-9-19(16,18)2/h7,10-11,15-18H,3-6,8-9H2,1-2H3/t15-,16-,17-,18+,19-,20+/m0/s1
InChIKeyJVEKQTRPFUIVNQ-YDRVBMSGSA-N
MW332.41 g/mol
LogP3.93
Rot. Bonds1

About [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 15125810) has the molecular formula C20H25FO3 and a molecular weight of 332.41 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID15125810
Molecular FormulaC20H25FO3
Molecular Weight332.41 g/mol
Exact Mass332.18
IUPAC Name[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(F)[C@H]3CC[C@]12C
InChIInChI=1S/C20H25FO3/c1-12(22)24-18-6-5-16-15-4-3-13-11-14(23)7-10-20(13,21)17(15)8-9-19(16,18)2/h7,10-11,15-18H,3-6,8-9H2,1-2H3/t15-,16-,17-,18+,19-,20+/m0/s1
InChIKeyJVEKQTRPFUIVNQ-YDRVBMSGSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 15125814
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate
CID 541148
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71314189
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 15125810) is [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(F)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JVEKQTRPFUIVNQ-YDRVBMSGSA-N. The full InChI is InChI=1S/C20H25FO3/c1-12(22)24-18-6-5-16-15-4-3-13-11-14(23)7-10-20(13,21)17(15)8-9-19(16,18)2/h7,10-11,15-18H,3-6,8-9H2,1-2H3/t15-,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 332.41 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 15125810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).