4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid

C23H33BrO4 — CID 57310047

IUPAC4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(C(Br)CCC(=O)O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H33BrO4/c1-22-10-9-17-14(16(22)5-7-20(22)26)4-3-13-11-19(25)15(12-23(13,17)2)18(24)6-8-21(27)28/h11,14-18,20,26H,3-10,12H2,1-2H3,(H,27,28)/t14-,15?,16-,17-,18?,20-,22-,23-/m0/s1
InChIKeyZIBUWVJXESEAJM-ONGLUNQWSA-N
MW453.42 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid

4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid (PubChem CID 57310047) has the molecular formula C23H33BrO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid.

Molecular Properties

Compound Name4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid
PubChem CID57310047
Molecular FormulaC23H33BrO4
Molecular Weight453.42 g/mol
Exact Mass452.16
IUPAC Name4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(C(Br)CCC(=O)O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H33BrO4/c1-22-10-9-17-14(16(22)5-7-20(22)26)4-3-13-11-19(25)15(12-23(13,17)2)18(24)6-8-21(27)28/h11,14-18,20,26H,3-10,12H2,1-2H3,(H,27,28)/t14-,15?,16-,17-,18?,20-,22-,23-/m0/s1
InChIKeyZIBUWVJXESEAJM-ONGLUNQWSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
CID 57183959
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158859521
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid?
The IUPAC name of 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid (CID 57310047) is 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid.
What is the SMILES notation for 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid?
The canonical SMILES for 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(C(Br)CCC(=O)O)C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid?
The InChIKey is ZIBUWVJXESEAJM-ONGLUNQWSA-N. The full InChI is InChI=1S/C23H33BrO4/c1-22-10-9-17-14(16(22)5-7-20(22)26)4-3-13-11-19(25)15(12-23(13,17)2)18(24)6-8-21(27)28/h11,14-18,20,26H,3-10,12H2,1-2H3,(H,27,28)/t14-,15?,16-,17-,18?,20-,22-,23-/m0/s1.
What are the key properties of 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid?
4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid has a molecular weight of 453.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid is sourced from PubChem (CID 57310047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).