[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid

C22H31FO4S — CID 88746953

IUPAC[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@]2(C)C1(C)OC(=O)S
InChIInChI=1S/C22H31FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)22(15,23)17(25)11-20(16,3)21(12,4)27-18(26)28/h10,12,15-17,25H,5-9,11H2,1-4H3,(H,26,28)/t12?,15-,16-,17?,19-,20-,21?,22+/m0/s1
InChIKeyWGMDHSUABRBPES-OZKUDWBFSA-N
MW410.55 g/mol
LogP4.65
Rot. Bonds1

About [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid

[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid (PubChem CID 88746953) has the molecular formula C22H31FO4S and a molecular weight of 410.55 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid
PubChem CID88746953
Molecular FormulaC22H31FO4S
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@]2(C)C1(C)OC(=O)S
InChIInChI=1S/C22H31FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)22(15,23)17(25)11-20(16,3)21(12,4)27-18(26)28/h10,12,15-17,25H,5-9,11H2,1-4H3,(H,26,28)/t12?,15-,16-,17?,19-,20-,21?,22+/m0/s1
InChIKeyWGMDHSUABRBPES-OZKUDWBFSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid with MolForge

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Related Compounds

17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(9R,17S)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429900
(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429868
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 92531864
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid?
The IUPAC name of [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid (CID 88746953) is [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid.
What is the SMILES notation for [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid?
The canonical SMILES for [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid is CC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@]2(C)C1(C)OC(=O)S.
What is the InChIKey of [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid?
The InChIKey is WGMDHSUABRBPES-OZKUDWBFSA-N. The full InChI is InChI=1S/C22H31FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)22(15,23)17(25)11-20(16,3)21(12,4)27-18(26)28/h10,12,15-17,25H,5-9,11H2,1-4H3,(H,26,28)/t12?,15-,16-,17?,19-,20-,21?,22+/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid?
[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid has a molecular weight of 410.55 g/mol, XLogP of 4.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid is sourced from PubChem (CID 88746953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).