S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate

C28H34F3NO4S2 — CID 129233203

IUPACS-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
SMILESCc1ccc(CN(O)C[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@H]2C(=O)SCF)s1
InChIInChI=1S/C28H34F3NO4S2/c1-15-4-5-18(38-15)13-32(36)12-16-8-19-20-10-22(30)21-9-17(33)6-7-27(21,3)28(20,31)23(34)11-26(19,2)24(16)25(35)37-14-29/h4-7,9,16,19-20,22-24,34,36H,8,10-14H2,1-3H3/t16-,19?,20-,22-,23-,24+,26-,27-,28-/m0/s1
InChIKeyJWOGAHLZEJJXKO-YDAWNWAMSA-N
MW569.71 g/mol
LogP5.60
Rot. Bonds6

About S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate

S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 129233203) has the molecular formula C28H34F3NO4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
PubChem CID129233203
Molecular FormulaC28H34F3NO4S2
Molecular Weight569.71 g/mol
Exact Mass569.19
IUPAC NameS-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
SMILESCc1ccc(CN(O)C[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@H]2C(=O)SCF)s1
InChIInChI=1S/C28H34F3NO4S2/c1-15-4-5-18(38-15)13-32(36)12-16-8-19-20-10-22(30)21-9-17(33)6-7-27(21,3)28(20,31)23(34)11-26(19,2)24(16)25(35)37-14-29/h4-7,9,16,19-20,22-24,34,36H,8,10-14H2,1-3H3/t16-,19?,20-,22-,23-,24+,26-,27-,28-/m0/s1
InChIKeyJWOGAHLZEJJXKO-YDAWNWAMSA-N
XLogP5.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate with MolForge

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Related Compounds

(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233392
S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,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-carbothioate;propanamide
CID 144898994
S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233450
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233411
[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123889484
[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methylsulfanylformate
CID 123404954
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233216
(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
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 134503826
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
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate
CID 153400166

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?
The IUPAC name of S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (CID 129233203) is S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.
What is the SMILES notation for S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?
The canonical SMILES for S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is Cc1ccc(CN(O)C[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@H]2C(=O)SCF)s1.
What is the InChIKey of S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?
The InChIKey is JWOGAHLZEJJXKO-YDAWNWAMSA-N. The full InChI is InChI=1S/C28H34F3NO4S2/c1-15-4-5-18(38-15)13-32(36)12-16-8-19-20-10-22(30)21-9-17(33)6-7-27(21,3)28(20,31)23(34)11-26(19,2)24(16)25(35)37-14-29/h4-7,9,16,19-20,22-24,34,36H,8,10-14H2,1-3H3/t16-,19?,20-,22-,23-,24+,26-,27-,28-/m0/s1.
What are the key properties of S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 569.71 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 129233203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).