chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

C25H32ClFO6 — CID 22806100

IUPACchloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCCC(=O)O[C@@]1(C(=O)OCCl)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3F
InChIInChI=1S/C25H32ClFO6/c1-5-19(30)33-25(22(31)32-12-26)13(2)8-16-20-17(27)10-14-9-15(28)6-7-23(14,3)21(20)18(29)11-24(16,25)4/h6-7,9,13,16-18,20-21,29H,5,8,10-12H2,1-4H3/t13-,16-,17+,18-,20+,21-,23-,24-,25+/m0/s1
InChIKeySAPWACSGZOKRTG-IHFPEZGZSA-N
MW482.98 g/mol
LogP3.89
Rot. Bonds4

About chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22806100) has the molecular formula C25H32ClFO6 and a molecular weight of 482.98 g/mol. Its IUPAC name is chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22806100
Molecular FormulaC25H32ClFO6
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Namechloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCCC(=O)O[C@@]1(C(=O)OCCl)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3F
InChIInChI=1S/C25H32ClFO6/c1-5-19(30)33-25(22(31)32-12-26)13(2)8-16-20-17(27)10-14-9-15(28)6-7-23(14,3)21(20)18(29)11-24(16,25)4/h6-7,9,13,16-18,20-21,29H,5,8,10-12H2,1-4H3/t13-,16-,17+,18-,20+,21-,23-,24-,25+/m0/s1
InChIKeySAPWACSGZOKRTG-IHFPEZGZSA-N
XLogP3.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802344
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806102
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 163928197
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
[2-[(3Z,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-3-hydroxyimino-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 59810272
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22806019
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-acetyl-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805945
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805955

Frequently Asked Questions

What is the IUPAC name of chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (CID 22806100) is chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is CCC(=O)O[C@@]1(C(=O)OCCl)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3F.
What is the InChIKey of chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is SAPWACSGZOKRTG-IHFPEZGZSA-N. The full InChI is InChI=1S/C25H32ClFO6/c1-5-19(30)33-25(22(31)32-12-26)13(2)8-16-20-17(27)10-14-9-15(28)6-7-23(14,3)21(20)18(29)11-24(16,25)4/h6-7,9,13,16-18,20-21,29H,5,8,10-12H2,1-4H3/t13-,16-,17+,18-,20+,21-,23-,24-,25+/m0/s1.
What are the key properties of chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 482.98 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22806100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).