[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate

C21H27BrO2 — CID 70547764

IUPAC[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OC(=O)CCBr)ccc3[C@H]1CC2
InChIInChI=1S/C21H27BrO2/c1-21-10-2-3-19(21)18-6-4-14-13-15(24-20(23)9-12-22)5-7-16(14)17(18)8-11-21/h5,7,13,17-19H,2-4,6,8-12H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyLEKGXJXPHAOUEA-BNDYYXHWSA-N
MW391.35 g/mol
LogP5.62
Rot. Bonds3

About [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate

[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate (PubChem CID 70547764) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
PubChem CID70547764
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OC(=O)CCBr)ccc3[C@H]1CC2
InChIInChI=1S/C21H27BrO2/c1-21-10-2-3-19(21)18-6-4-14-13-15(24-20(23)9-12-22)5-7-16(14)17(18)8-11-21/h5,7,13,17-19H,2-4,6,8-12H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyLEKGXJXPHAOUEA-BNDYYXHWSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91751488
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
ethane;(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 153367199
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate?
The IUPAC name of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate (CID 70547764) is [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate.
What is the SMILES notation for [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate?
The canonical SMILES for [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate is C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OC(=O)CCBr)ccc3[C@H]1CC2.
What is the InChIKey of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate?
The InChIKey is LEKGXJXPHAOUEA-BNDYYXHWSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-21-10-2-3-19(21)18-6-4-14-13-15(24-20(23)9-12-22)5-7-16(14)17(18)8-11-21/h5,7,13,17-19H,2-4,6,8-12H2,1H3/t17-,18-,19+,21+/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate?
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate has a molecular weight of 391.35 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate is sourced from PubChem (CID 70547764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).