[(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate

C23H31FO4S2 — CID 88637416

IUPAC[(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCSC1(SC)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C23H31FO4S2/c1-13(25)28-19-12-21(3)17(11-18(27)23(21,29-4)30-5)16-7-6-14-10-15(26)8-9-20(14,2)22(16,19)24/h8-10,16-19,27H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,20-,21-,22?/m0/s1
InChIKeyDDZXDEFWFCTMQV-BKHNOGFASA-N
MW454.63 g/mol
LogP4.32
Rot. Bonds3

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

[(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 88637416) has the molecular formula C23H31FO4S2 and a molecular weight of 454.63 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID88637416
Molecular FormulaC23H31FO4S2
Molecular Weight454.63 g/mol
Exact Mass454.16
IUPAC Name[(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCSC1(SC)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C23H31FO4S2/c1-13(25)28-19-12-21(3)17(11-18(27)23(21,29-4)30-5)16-7-6-14-10-15(26)8-9-20(14,2)22(16,19)24/h8-10,16-19,27H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,20-,21-,22?/m0/s1
InChIKeyDDZXDEFWFCTMQV-BKHNOGFASA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 54139384
[2-[(8S,9R,10R,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172873946
[2-(16,17-diacetyloxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 59223633
[(9R,10S,13S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 146159776
[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate
CID 67742571
(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684437
[(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
(E)-4-[[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobut-2-enoic acid
CID 68539859
S-methyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 15986965
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 88637416) is [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is CSC1(SC)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](OC(C)=O)C[C@@]21C.
What is the InChIKey of [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is DDZXDEFWFCTMQV-BKHNOGFASA-N. The full InChI is InChI=1S/C23H31FO4S2/c1-13(25)28-19-12-21(3)17(11-18(27)23(21,29-4)30-5)16-7-6-14-10-15(26)8-9-20(14,2)22(16,19)24/h8-10,16-19,27H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,20-,21-,22?/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 454.63 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,11S,13S,14S,16R)-9-fluoro-16-hydroxy-10,13-dimethyl-17,17-bis(methylsulfanyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 88637416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).