[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C23H29BrO4 — CID 88694557

IUPAC[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C(=O)CBr)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H29BrO4/c1-14(25)28-23(20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23-/m1/s1
InChIKeyVPMXUDNOUYZOBA-PZCAJWILSA-N
MW449.39 g/mol
LogP4.56
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88694557) has the molecular formula C23H29BrO4 and a molecular weight of 449.39 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID88694557
Molecular FormulaC23H29BrO4
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C(=O)CBr)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H29BrO4/c1-14(25)28-23(20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23-/m1/s1
InChIKeyVPMXUDNOUYZOBA-PZCAJWILSA-N
XLogP4.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
methyl (8S,9R,10R,11R,13S,14S,17R)-17-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-11-carboxylate
CID 99565996
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22813958
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 88694557) is [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(C(=O)CBr)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is VPMXUDNOUYZOBA-PZCAJWILSA-N. The full InChI is InChI=1S/C23H29BrO4/c1-14(25)28-23(20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23-/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 449.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88694557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).