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

C23H33BrO5 — CID 45043646

IUPAC[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)[C@@H](CCC3C4CCC(OC(C)=O)C4(C)CC(=O)[C@@]32Br)C1
InChIInChI=1S/C23H33BrO5/c1-13(25)28-16-9-10-22(4)15(11-16)5-6-18-17-7-8-20(29-14(2)26)21(17,3)12-19(27)23(18,22)24/h15-18,20H,5-12H2,1-4H3/t15-,16?,17?,18?,20?,21?,22?,23-/m0/s1
InChIKeyBDKULZHATVOEAZ-FBIRDNOJSA-N
MW469.42 g/mol
LogP4.59
Rot. Bonds2

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

[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 45043646) has the molecular formula C23H33BrO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID45043646
Molecular FormulaC23H33BrO5
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)[C@@H](CCC3C4CCC(OC(C)=O)C4(C)CC(=O)[C@@]32Br)C1
InChIInChI=1S/C23H33BrO5/c1-13(25)28-16-9-10-22(4)15(11-16)5-6-18-17-7-8-20(29-14(2)26)21(17,3)12-19(27)23(18,22)24/h15-18,20H,5-12H2,1-4H3/t15-,16?,17?,18?,20?,21?,22?,23-/m0/s1
InChIKeyBDKULZHATVOEAZ-FBIRDNOJSA-N
XLogP4.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,5S,8R,9R,10R,13R,14S,17R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030053
[17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 4167878
[(3R,5S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-9-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030119
[(3S,5R,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70355733
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936
[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5R,8S,9R,10S,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124904752
[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154292389
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858

Frequently Asked Questions

What is the IUPAC name of [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 45043646) is [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)[C@@H](CCC3C4CCC(OC(C)=O)C4(C)CC(=O)[C@@]32Br)C1.
What is the InChIKey of [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BDKULZHATVOEAZ-FBIRDNOJSA-N. The full InChI is InChI=1S/C23H33BrO5/c1-13(25)28-16-9-10-22(4)15(11-16)5-6-18-17-7-8-20(29-14(2)26)21(17,3)12-19(27)23(18,22)24/h15-18,20H,5-12H2,1-4H3/t15-,16?,17?,18?,20?,21?,22?,23-/m0/s1.
What are the key properties of [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 469.42 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 45043646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).