[(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

C21H29BrO3 — CID 22213182

IUPAC[(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
SMILESCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H29BrO3/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/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18?,20+,21-/m0/s1
InChIKeyGAGLMZCSVIYGOY-ZEAZZHAMSA-N
MW409.36 g/mol
LogP5.17
Rot. Bonds1

About [(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

[(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 (PubChem CID 22213182) has the molecular formula C21H29BrO3 and a molecular weight of 409.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22213182
Molecular FormulaC21H29BrO3
Molecular Weight409.36 g/mol
Exact Mass408.13
IUPAC Name[(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
SMILESCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H29BrO3/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/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18?,20+,21-/m0/s1
InChIKeyGAGLMZCSVIYGOY-ZEAZZHAMSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70477491
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15871104
(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 140979414
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 123133938
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(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
4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 177352790

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is GAGLMZCSVIYGOY-ZEAZZHAMSA-N. The full InChI is InChI=1S/C21H29BrO3/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/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18?,20+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 409.36 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22213182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).