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

C25H30ClFO7 — CID 22806131

IUPACchloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESC=C1C[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)OCCl
InChIInChI=1S/C25H30ClFO7/c1-5-19(31)34-25(21(32)33-12-26)13(2)8-16-20-17(29)10-14-9-15(28)6-7-22(14,3)24(20,27)18(30)11-23(16,25)4/h6-7,9,16-18,20,29-30H,2,5,8,10-12H2,1,3-4H3/t16-,17-,18-,20+,22-,23-,24+,25+/m0/s1
InChIKeyXFEBITNLYMSXSX-XXKSOITISA-N
MW496.96 g/mol
LogP2.93
Rot. Bonds4

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

chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22806131) has the molecular formula C25H30ClFO7 and a molecular weight of 496.96 g/mol. Its IUPAC name is chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22806131
Molecular FormulaC25H30ClFO7
Molecular Weight496.96 g/mol
Exact Mass496.17
IUPAC Namechloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESC=C1C[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)OCCl
InChIInChI=1S/C25H30ClFO7/c1-5-19(31)34-25(21(32)33-12-26)13(2)8-16-20-17(29)10-14-9-15(28)6-7-22(14,3)24(20,27)18(30)11-23(16,25)4/h6-7,9,16-18,20,29-30H,2,5,8,10-12H2,1,3-4H3/t16-,17-,18-,20+,22-,23-,24+,25+/m0/s1
InChIKeyXFEBITNLYMSXSX-XXKSOITISA-N
XLogP2.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806029
[2-[(7R,8S,9R,10S,11S,13S,14S,16S,17S)-7-bromo-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22806064
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814
[(8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13325673
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 22815965
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-oxaldehydoyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88792654
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
chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18644007
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441

Frequently Asked Questions

What is the IUPAC name of chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (CID 22806131) is chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is C=C1C[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)OCCl.
What is the InChIKey of chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is XFEBITNLYMSXSX-XXKSOITISA-N. The full InChI is InChI=1S/C25H30ClFO7/c1-5-19(31)34-25(21(32)33-12-26)13(2)8-16-20-17(29)10-14-9-15(28)6-7-22(14,3)24(20,27)18(30)11-23(16,25)4/h6-7,9,16-18,20,29-30H,2,5,8,10-12H2,1,3-4H3/t16-,17-,18-,20+,22-,23-,24+,25+/m0/s1.
What are the key properties of chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 496.96 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22806131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).