[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C23H29ClF2O4 — CID 22810555

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C23H29ClF2O4/c1-5-17(29)30-20-11(2)8-12-13-9-14(25)18-19(24)15(27)6-7-22(18,4)23(13,26)16(28)10-21(12,20)3/h6-7,11-14,16,20,28H,5,8-10H2,1-4H3/t11-,12+,13+,14+,16+,20-,21+,22+,23+/m1/s1
InChIKeyRJFLHADJGDNZIF-ZHQVWJMLSA-N
MW442.93 g/mol
LogP4.44
Rot. Bonds2

About [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 22810555) has the molecular formula C23H29ClF2O4 and a molecular weight of 442.93 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID22810555
Molecular FormulaC23H29ClF2O4
Molecular Weight442.93 g/mol
Exact Mass442.17
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C23H29ClF2O4/c1-5-17(29)30-20-11(2)8-12-13-9-14(25)18-19(24)15(27)6-7-22(18,4)23(13,26)16(28)10-21(12,20)3/h6-7,11-14,16,20,28H,5,8-10H2,1-4H3/t11-,12+,13+,14+,16+,20-,21+,22+,23+/m1/s1
InChIKeyRJFLHADJGDNZIF-ZHQVWJMLSA-N
XLogP4.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 68959087
tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22815584
[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate
CID 22810560
ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22815560
[(6S,8S,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]phenanthren-17-yl] furan-2-carboxylate
CID 68777275
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816426
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
(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-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate
CID 70561291
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 22810555) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is RJFLHADJGDNZIF-ZHQVWJMLSA-N. The full InChI is InChI=1S/C23H29ClF2O4/c1-5-17(29)30-20-11(2)8-12-13-9-14(25)18-19(24)15(27)6-7-22(18,4)23(13,26)16(28)10-21(12,20)3/h6-7,11-14,16,20,28H,5,8-10H2,1-4H3/t11-,12+,13+,14+,16+,20-,21+,22+,23+/m1/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 442.93 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 22810555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).