[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate

C26H27FO4 — CID 70501789

IUPAC[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12C=CC(OC(=O)c3ccccc3)=CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C26H27FO4/c1-24-15-22(29)26(27)20(19(24)10-11-21(24)28)9-8-17-14-18(12-13-25(17,26)2)31-23(30)16-6-4-3-5-7-16/h3-8,12-14,19-20,22,29H,9-11,15H2,1-2H3/t19-,20-,22-,24-,25-,26?/m0/s1
InChIKeyANXNXKWVTZYJED-LHXQQFBUSA-N
MW422.50 g/mol
LogP4.71
Rot. Bonds2

About [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate

[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 70501789) has the molecular formula C26H27FO4 and a molecular weight of 422.50 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID70501789
Molecular FormulaC26H27FO4
Molecular Weight422.50 g/mol
Exact Mass422.19
IUPAC Name[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12C=CC(OC(=O)c3ccccc3)=CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C26H27FO4/c1-24-15-22(29)26(27)20(19(24)10-11-21(24)28)9-8-17-14-18(12-13-25(17,26)2)31-23(30)16-6-4-3-5-7-16/h3-8,12-14,19-20,22,29H,9-11,15H2,1-2H3/t19-,20-,22-,24-,25-,26?/m0/s1
InChIKeyANXNXKWVTZYJED-LHXQQFBUSA-N
XLogP4.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

(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
(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
[(8S,9R,10S,11S,13S,14S,16S,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] benzoate
CID 5282492
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70544973
[(8S,9R,10S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70615574
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-acetyloxyacetyl)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70615573
[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,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
CID 91607855
S-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenecarbothioate
CID 24775517
[(10S,11S,13S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
CID 87570224
[(6S,8S,9R,10S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70520424
(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 86736013

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 70501789) is [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12C=CC(OC(=O)c3ccccc3)=CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is ANXNXKWVTZYJED-LHXQQFBUSA-N. The full InChI is InChI=1S/C26H27FO4/c1-24-15-22(29)26(27)20(19(24)10-11-21(24)28)9-8-17-14-18(12-13-25(17,26)2)31-23(30)16-6-4-3-5-7-16/h3-8,12-14,19-20,22,29H,9-11,15H2,1-2H3/t19-,20-,22-,24-,25-,26?/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 422.50 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 70501789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).