(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

C22H27FO4S — CID 142109501

IUPAC(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(C=O)C(=O)S
InChIInChI=1S/C22H27FO4S/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)18(13)17(26)9-21(14,3)22(11,10-24)19(27)28/h4-5,7,10-11,13-14,16-18,26H,6,8-9H2,1-3H3,(H,27,28)/t11-,13?,14?,16+,17?,18?,20+,21+,22-/m1/s1
InChIKeyKOKCPYQPOIIPMR-BIKMRVHBSA-N
MW406.52 g/mol
LogP3.10
Rot. Bonds2

About (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 142109501) has the molecular formula C22H27FO4S and a molecular weight of 406.52 g/mol. Its IUPAC name is (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID142109501
Molecular FormulaC22H27FO4S
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(C=O)C(=O)S
InChIInChI=1S/C22H27FO4S/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)18(13)17(26)9-21(14,3)22(11,10-24)19(27)28/h4-5,7,10-11,13-14,16-18,26H,6,8-9H2,1-3H3,(H,27,28)/t11-,13?,14?,16+,17?,18?,20+,21+,22-/m1/s1
InChIKeyKOKCPYQPOIIPMR-BIKMRVHBSA-N
XLogP3.10
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793232
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 11260328
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
[(6S,8S,9S,10R,13S,14S,16S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22821919
[(6S,8S,9S,10R,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 22821917
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66590333
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22800750
butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70582858
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
acetic acid;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66587155
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810741

Frequently Asked Questions

What is the IUPAC name of (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 142109501) is (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(C=O)C(=O)S.
What is the InChIKey of (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is KOKCPYQPOIIPMR-BIKMRVHBSA-N. The full InChI is InChI=1S/C22H27FO4S/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)18(13)17(26)9-21(14,3)22(11,10-24)19(27)28/h4-5,7,10-11,13-14,16-18,26H,6,8-9H2,1-3H3,(H,27,28)/t11-,13?,14?,16+,17?,18?,20+,21+,22-/m1/s1.
What are the key properties of (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 406.52 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 142109501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).