[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H31BrO3 — CID 99566226

IUPAC[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31BrO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-16,18-19H,4-11H2,1-3H3/t13-,14-,15-,16+,18+,19-,20+,21-/m0/s1
InChIKeyHYXUDBBVUZEPTI-UGEUXRSDSA-N
MW411.38 g/mol
LogP4.90
Rot. Bonds1

About [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 99566226) has the molecular formula C21H31BrO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID99566226
Molecular FormulaC21H31BrO3
Molecular Weight411.38 g/mol
Exact Mass410.15
IUPAC Name[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31BrO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-16,18-19H,4-11H2,1-3H3/t13-,14-,15-,16+,18+,19-,20+,21-/m0/s1
InChIKeyHYXUDBBVUZEPTI-UGEUXRSDSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
(9a,11a-dimethyl-8-oxo-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl) acetate
CID 74972096
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130
[(4S,5R,8R,9S,10R,13S,14S,17S)-4-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11198799
[(4R,5S,8R,9S,10R,13S,14S,17R)-2,2,4-trifluoro-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99572338
[(4R,5R,8R,9S,10R,13S,14S,17S)-2,2,4-trifluoro-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99572335

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 99566226) is [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is HYXUDBBVUZEPTI-UGEUXRSDSA-N. The full InChI is InChI=1S/C21H31BrO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-16,18-19H,4-11H2,1-3H3/t13-,14-,15-,16+,18+,19-,20+,21-/m0/s1.
What are the key properties of [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 411.38 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 99566226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).