[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

C26H35FO3S2 — CID 154399413

IUPAC[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESC=CCSC1(SCC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21COC(C)=O
InChIInChI=1S/C26H35FO3S2/c1-5-15-32-26(31-6-2)12-10-21-22-8-7-19-16-20(29)9-11-23(19,4)25(22,27)14-13-24(21,26)17-30-18(3)28/h5,9,11,16,21-22H,1,6-8,10,12-15,17H2,2-4H3/t21-,22-,23-,24+,25+,26?/m0/s1
InChIKeyHIJHDNPPQAAIHT-WLVOVTHJSA-N
MW478.70 g/mol
LogP6.30
Rot. Bonds7

About [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 154399413) has the molecular formula C26H35FO3S2 and a molecular weight of 478.70 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID154399413
Molecular FormulaC26H35FO3S2
Molecular Weight478.70 g/mol
Exact Mass478.20
IUPAC Name[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESC=CCSC1(SCC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21COC(C)=O
InChIInChI=1S/C26H35FO3S2/c1-5-15-32-26(31-6-2)12-10-21-22-8-7-19-16-20(29)9-11-23(19,4)25(22,27)14-13-24(21,26)17-30-18(3)28/h5,9,11,16,21-22H,1,6-8,10,12-15,17H2,2-4H3/t21-,22-,23-,24+,25+,26?/m0/s1
InChIKeyHIJHDNPPQAAIHT-WLVOVTHJSA-N
XLogP6.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl 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,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
S-[(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethanethioate
CID 88666677
(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3069792
17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 142866416
[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate
CID 88716451
(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-(2,2,2-trifluoroethylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88713568
(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158793201
(8S,9R,10S,13S,14S,16R)-9-fluoro-10,13,16-trimethyl-17-propanoyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58756513
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate
CID 56635900
2-[[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]acetamide
CID 88712988
[(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate
CID 57165487

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 154399413) is [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is C=CCSC1(SCC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21COC(C)=O.
What is the InChIKey of [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is HIJHDNPPQAAIHT-WLVOVTHJSA-N. The full InChI is InChI=1S/C26H35FO3S2/c1-5-15-32-26(31-6-2)12-10-21-22-8-7-19-16-20(29)9-11-23(19,4)25(22,27)14-13-24(21,26)17-30-18(3)28/h5,9,11,16,21-22H,1,6-8,10,12-15,17H2,2-4H3/t21-,22-,23-,24+,25+,26?/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 478.70 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 154399413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).