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

C21H24F2O3S — CID 142271916

IUPAC(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCC1=C(C(=O)S)[C@@]2(C)C[C@H](O)[C@@]3(F)C(C[C@H](F)C4=CC(=O)C=C[C@@]43C)C2C1
InChIInChI=1S/C21H24F2O3S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-20(14,3)21(13,23)16(25)9-19(12,2)17(10)18(26)27/h4-5,7,12-13,15-16,25H,6,8-9H2,1-3H3,(H,26,27)/t12?,13?,15-,16-,19-,20-,21-/m0/s1
InChIKeyFLTVIMRTWDNNOP-ZVCPEKEGSA-N
MW394.48 g/mol
LogP3.69
Rot. Bonds1

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

(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 142271916) has the molecular formula C21H24F2O3S and a molecular weight of 394.48 g/mol. Its IUPAC name is (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID142271916
Molecular FormulaC21H24F2O3S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCC1=C(C(=O)S)[C@@]2(C)C[C@H](O)[C@@]3(F)C(C[C@H](F)C4=CC(=O)C=C[C@@]43C)C2C1
InChIInChI=1S/C21H24F2O3S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-20(14,3)21(13,23)16(25)9-19(12,2)17(10)18(26)27/h4-5,7,12-13,15-16,25H,6,8-9H2,1-3H3,(H,26,27)/t12?,13?,15-,16-,19-,20-,21-/m0/s1
InChIKeyFLTVIMRTWDNNOP-ZVCPEKEGSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213231
6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 4198846
(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 67710657
(6S,8S,9R,10S,11R,13S,14S,17R)-17-acetyl-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793222
(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
CID 143257796
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
methyl (6S,9R,10S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 143220868
17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123413157
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87594917
(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143856978
(4R,8S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58653066

Frequently Asked Questions

What is the IUPAC name of (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 142271916) is (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is CC1=C(C(=O)S)[C@@]2(C)C[C@H](O)[C@@]3(F)C(C[C@H](F)C4=CC(=O)C=C[C@@]43C)C2C1.
What is the InChIKey of (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is FLTVIMRTWDNNOP-ZVCPEKEGSA-N. The full InChI is InChI=1S/C21H24F2O3S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-20(14,3)21(13,23)16(25)9-19(12,2)17(10)18(26)27/h4-5,7,12-13,15-16,25H,6,8-9H2,1-3H3,(H,26,27)/t12?,13?,15-,16-,19-,20-,21-/m0/s1.
What are the key properties of (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 394.48 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 142271916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).