[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H32BrFO4 — CID 88815795

IUPAC[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC(Br)[C@]2(O)C(=O)CF)C1
InChIInChI=1S/C23H32BrFO4/c1-13(26)29-15-6-8-21(2)14(10-15)4-5-16-17(21)7-9-22(3)18(16)11-19(24)23(22,28)20(27)12-25/h4,15-19,28H,5-12H2,1-3H3/t15?,16-,17+,18+,19?,21+,22+,23+/m1/s1
InChIKeyHHPFEPGEBSLREV-FCZSEEJRSA-N
MW471.41 g/mol
LogP4.52
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 88815795) has the molecular formula C23H32BrFO4 and a molecular weight of 471.41 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID88815795
Molecular FormulaC23H32BrFO4
Molecular Weight471.41 g/mol
Exact Mass470.15
IUPAC Name[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC(Br)[C@]2(O)C(=O)CF)C1
InChIInChI=1S/C23H32BrFO4/c1-13(26)29-15-6-8-21(2)14(10-15)4-5-16-17(21)7-9-22(3)18(16)11-19(24)23(22,28)20(27)12-25/h4,15-19,28H,5-12H2,1-3H3/t15?,16-,17+,18+,19?,21+,22+,23+/m1/s1
InChIKeyHHPFEPGEBSLREV-FCZSEEJRSA-N
XLogP4.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate 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

[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 154361690
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
[(3S,8S,9R,10R,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl] acetate
CID 129448252

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 88815795) is [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC(Br)[C@]2(O)C(=O)CF)C1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is HHPFEPGEBSLREV-FCZSEEJRSA-N. The full InChI is InChI=1S/C23H32BrFO4/c1-13(26)29-15-6-8-21(2)14(10-15)4-5-16-17(21)7-9-22(3)18(16)11-19(24)23(22,28)20(27)12-25/h4,15-19,28H,5-12H2,1-3H3/t15?,16-,17+,18+,19?,21+,22+,23+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 471.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 88815795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).