[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate

C23H33BrO4 — CID 70355376

IUPAC[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H33BrO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h15-20H,4-12H2,1-3H3/t15-,16-,17-,18+,19-,20-,22-,23+/m0/s1
InChIKeyHWJLTPGRMYDHOL-PQHHJXOYSA-N
MW453.42 g/mol
LogP4.72
Rot. Bonds3

About [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate

[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate (PubChem CID 70355376) has the molecular formula C23H33BrO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate
PubChem CID70355376
Molecular FormulaC23H33BrO4
Molecular Weight453.42 g/mol
Exact Mass452.16
IUPAC Name[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H33BrO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h15-20H,4-12H2,1-3H3/t15-,16-,17-,18+,19-,20-,22-,23+/m0/s1
InChIKeyHWJLTPGRMYDHOL-PQHHJXOYSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973
[2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11876475
[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
CID 58635947
(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355355
(8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355358
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
[2-[(8S,9S,10S,13S,14S,17S)-11-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355711
[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 3746601
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031

Frequently Asked Questions

What is the IUPAC name of [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate?
The IUPAC name of [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate (CID 70355376) is [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate?
The InChIKey is HWJLTPGRMYDHOL-PQHHJXOYSA-N. The full InChI is InChI=1S/C23H33BrO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h15-20H,4-12H2,1-3H3/t15-,16-,17-,18+,19-,20-,22-,23+/m0/s1.
What are the key properties of [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate?
[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate has a molecular weight of 453.42 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-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]-2-oxoethyl] acetate is sourced from PubChem (CID 70355376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).