(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H38F2O4 — CID 70360360

IUPAC(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCCCOCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C
InChIInChI=1S/C27H38F2O4/c1-5-6-7-10-33-15-22(31)24-16(2)11-18-19-13-21(28)20-12-17(30)8-9-26(20,4)27(19,29)23(32)14-25(18,24)3/h8-9,12,16,18-19,21,23-24,32H,5-7,10-11,13-15H2,1-4H3/t16?,18-,19-,21?,23?,24+,25-,26-,27-/m0/s1
InChIKeyKFWJRUXYLNGXNQ-GBGIKYIWSA-N
MW464.59 g/mol
LogP4.94
Rot. Bonds7

About (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 70360360) has the molecular formula C27H38F2O4 and a molecular weight of 464.59 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID70360360
Molecular FormulaC27H38F2O4
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCCCOCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C
InChIInChI=1S/C27H38F2O4/c1-5-6-7-10-33-15-22(31)24-16(2)11-18-19-13-21(28)20-12-17(30)8-9-26(20,4)27(19,29)23(32)14-25(18,24)3/h8-9,12,16,18-19,21,23-24,32H,5-7,10-11,13-15H2,1-4H3/t16?,18-,19-,21?,23?,24+,25-,26-,27-/m0/s1
InChIKeyKFWJRUXYLNGXNQ-GBGIKYIWSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-[(6S,8S,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]-2-oxoethyl] hexanoate
CID 6454234
[2-[(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]-2-oxoethyl] pentanoate;tungsten
CID 87673360
(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-aminoacetic acid;[2-[(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]-2-oxoethyl] pentanoate
CID 66808858
2-aminobutanoic acid;[2-[(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]-2-oxoethyl] pentanoate
CID 69106020
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
[2-[(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]-2-oxoethyl] pentanoate;7,9-dihydro-3H-purine-2,6,8-trione
CID 66729508
[2-[(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]-2-oxoethyl] pentanoate;2-hydroxybenzoic acid
CID 66629344
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 139595186
[2-[(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]-2-oxoethyl] pentanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87185451
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-9,10,13,16-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 167014421
[2-[(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]-2-oxoethyl] pentanoate;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 66577194

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 70360360) is (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCCCCOCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C.
What is the InChIKey of (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KFWJRUXYLNGXNQ-GBGIKYIWSA-N. The full InChI is InChI=1S/C27H38F2O4/c1-5-6-7-10-33-15-22(31)24-16(2)11-18-19-13-21(28)20-12-17(30)8-9-26(20,4)27(19,29)23(32)14-25(18,24)3/h8-9,12,16,18-19,21,23-24,32H,5-7,10-11,13-15H2,1-4H3/t16?,18-,19-,21?,23?,24+,25-,26-,27-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 464.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70360360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).