(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione

C22H27FO5 — CID 57086689

IUPAC(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H27FO5/c1-12-8-15-14-5-4-13-9-16(25)17(26)10-20(13,3)21(14,23)7-6-19(15,2)22(12,28)18(27)11-24/h9,14-15,24,28H,1,4-8,10-11H2,2-3H3/t14-,15-,19-,20-,21+,22-/m0/s1
InChIKeyCYSYVKYBFXFKCI-ZUCLMVRBSA-N
MW390.45 g/mol
LogP2.25
Rot. Bonds2

About (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione

(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione (PubChem CID 57086689) has the molecular formula C22H27FO5 and a molecular weight of 390.45 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
PubChem CID57086689
Molecular FormulaC22H27FO5
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H27FO5/c1-12-8-15-14-5-4-13-9-16(25)17(26)10-20(13,3)21(14,23)7-6-19(15,2)22(12,28)18(27)11-24/h9,14-15,24,28H,1,4-8,10-11H2,2-3H3/t14-,15-,19-,20-,21+,22-/m0/s1
InChIKeyCYSYVKYBFXFKCI-ZUCLMVRBSA-N
XLogP2.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,10S,13S,14S,17R)-9-fluoro-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-2-one
CID 57278964
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22793428
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22793426
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57009370
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 22793160
(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 57074038
(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one
CID 57159841
Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate
CID 11744523
(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 57208209
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione?
The IUPAC name of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione (CID 57086689) is (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione.
What is the SMILES notation for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione?
The canonical SMILES for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione is C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione?
The InChIKey is CYSYVKYBFXFKCI-ZUCLMVRBSA-N. The full InChI is InChI=1S/C22H27FO5/c1-12-8-15-14-5-4-13-9-16(25)17(26)10-20(13,3)21(14,23)7-6-19(15,2)22(12,28)18(27)11-24/h9,14-15,24,28H,1,4-8,10-11H2,2-3H3/t14-,15-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione?
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione has a molecular weight of 390.45 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione is sourced from PubChem (CID 57086689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).