(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C25H32F2O5S — CID 22815513

IUPAC(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCCC(=O)O[C@]1(C(=O)S)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C(C)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H32F2O5S/c1-6-18(29)32-25(21(31)33)13(3)9-16-14-7-8-15-19(26)20(30)12(2)10-22(15,4)24(14,27)17(28)11-23(16,25)5/h10,13-14,16-17,28H,6-9,11H2,1-5H3,(H,31,33)/t13-,14-,16-,17-,22-,23-,24-,25-/m0/s1
InChIKeyNMKYBLMQSSBXIM-VBZJYXAVSA-N
MW482.59 g/mol
LogP4.44
Rot. Bonds3

About (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 22815513) has the molecular formula C25H32F2O5S and a molecular weight of 482.59 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID22815513
Molecular FormulaC25H32F2O5S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCCC(=O)O[C@]1(C(=O)S)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C(C)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H32F2O5S/c1-6-18(29)32-25(21(31)33)13(3)9-16-14-7-8-15-19(26)20(30)12(2)10-22(15,4)24(14,27)17(28)11-23(16,25)5/h10,13-14,16-17,28H,6-9,11H2,1-5H3,(H,31,33)/t13-,14-,16-,17-,22-,23-,24-,25-/m0/s1
InChIKeyNMKYBLMQSSBXIM-VBZJYXAVSA-N
XLogP4.44
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

[(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759435
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91476083
(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
[(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
[(8S,9R,10S,11S,13S,14S,16S,17S)-4,9-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] pentanoate
CID 70563125
[(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 88761219
[(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
[(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,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759508
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12960907
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(3,3,3-trideuteriopropanoyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 45039014
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88761202

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 22815513) is (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CCC(=O)O[C@]1(C(=O)S)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C(C)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is NMKYBLMQSSBXIM-VBZJYXAVSA-N. The full InChI is InChI=1S/C25H32F2O5S/c1-6-18(29)32-25(21(31)33)13(3)9-16-14-7-8-15-19(26)20(30)12(2)10-22(15,4)24(14,27)17(28)11-23(16,25)5/h10,13-14,16-17,28H,6-9,11H2,1-5H3,(H,31,33)/t13-,14-,16-,17-,22-,23-,24-,25-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 482.59 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-11-hydroxy-2,10,13,16-tetramethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 22815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).