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

C21H24FIO4 — CID 154345713

IUPAC(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CI
InChIInChI=1S/C21H24FIO4/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1
InChIKeyQFOLTRHIBYAYNO-ZPSUVKRCSA-N
MW486.32 g/mol
LogP3.16
Rot. Bonds2

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

(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 154345713) has the molecular formula C21H24FIO4 and a molecular weight of 486.32 g/mol. Its IUPAC name is (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID154345713
Molecular FormulaC21H24FIO4
Molecular Weight486.32 g/mol
Exact Mass486.07
IUPAC Name(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CI
InChIInChI=1S/C21H24FIO4/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1
InChIKeyQFOLTRHIBYAYNO-ZPSUVKRCSA-N
XLogP3.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(6R,8S,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99567559
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
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,9,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6,11-trione
CID 70596433
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 56611008
[2-[(8S,9S,10R,13S,14S,17R)-6,7-dibromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22815960
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-[2-[hydroxy(dipropoxy)methoxy]acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 88754472
(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58480579
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
(8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66604253

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (CID 154345713) is (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CI.
What is the InChIKey of (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is QFOLTRHIBYAYNO-ZPSUVKRCSA-N. The full InChI is InChI=1S/C21H24FIO4/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1.
What are the key properties of (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 486.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 154345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).