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

C22H29FO4 — CID 22793232

IUPAC(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C22H29FO4/c1-11-7-15-14-9-17(23)16-8-13(25)5-6-20(16,3)19(14)18(26)10-21(15,4)22(11,27)12(2)24/h5-6,8,11,14-15,17-19,26-27H,7,9-10H2,1-4H3/t11-,14+,15+,17+,18+,19-,20+,21+,22+/m1/s1
InChIKeyBDPYZCGQVGZNOS-XBERRTGMSA-N
MW376.47 g/mol
LogP2.78
Rot. Bonds1

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

(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 22793232) has the molecular formula C22H29FO4 and a molecular weight of 376.47 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID22793232
Molecular FormulaC22H29FO4
Molecular Weight376.47 g/mol
Exact Mass376.20
IUPAC Name(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C22H29FO4/c1-11-7-15-14-9-17(23)16-8-13(25)5-6-20(16,3)19(14)18(26)10-21(15,4)22(11,27)12(2)24/h5-6,8,11,14-15,17-19,26-27H,7,9-10H2,1-4H3/t11-,14+,15+,17+,18+,19-,20+,21+,22+/m1/s1
InChIKeyBDPYZCGQVGZNOS-XBERRTGMSA-N
XLogP2.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109501
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
[(6S,8S,9S,10R,13S,14S,16S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22821919
butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70582858
[(6S,8S,9S,10R,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 22821917
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 11260328
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66590333
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22800750
acetic acid;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66587155
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 22793232) is (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BDPYZCGQVGZNOS-XBERRTGMSA-N. The full InChI is InChI=1S/C22H29FO4/c1-11-7-15-14-9-17(23)16-8-13(25)5-6-20(16,3)19(14)18(26)10-21(15,4)22(11,27)12(2)24/h5-6,8,11,14-15,17-19,26-27H,7,9-10H2,1-4H3/t11-,14+,15+,17+,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 376.47 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22793232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).