[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H30ClFO5S — CID 12962579

IUPAC[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C25H30ClFO5S/c1-5-20(30)32-25(21(31)33-13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-18H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,22-,23-,24-,25-/m0/s1
InChIKeyNCRKCWUZHZSKLJ-BHHHYXKXSA-N
MW497.03 g/mol
LogP4.96
Rot. Bonds4

About [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 12962579) has the molecular formula C25H30ClFO5S and a molecular weight of 497.03 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID12962579
Molecular FormulaC25H30ClFO5S
Molecular Weight497.03 g/mol
Exact Mass496.15
IUPAC Name[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C25H30ClFO5S/c1-5-20(30)32-25(21(31)33-13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-18H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,22-,23-,24-,25-/m0/s1
InChIKeyNCRKCWUZHZSKLJ-BHHHYXKXSA-N
XLogP4.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.03
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,16S,17R)-17-(2-bromoacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101132606
[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412
[(8S,9R,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565413
[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 2792
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310
[(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,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 12962484
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanoic acid
CID 88860719
(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 174817918
(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
chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 18644069
CID 59839726
CID 59839726

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 12962579) is [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is NCRKCWUZHZSKLJ-BHHHYXKXSA-N. The full InChI is InChI=1S/C25H30ClFO5S/c1-5-20(30)32-25(21(31)33-13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-18H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,22-,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 497.03 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 12962579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).