2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone

C24H39BrO2 — CID 167407611

IUPAC2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
SMILESCC[C@]12CC[C@@](C)(O)CC[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H39BrO2/c1-4-24-14-13-22(2,27)11-9-16(24)5-6-17-18-7-8-20(21(26)15-25)23(18,3)12-10-19(17)24/h16-20,27H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,22+,23+,24+/m1/s1
InChIKeyHKTNPTXLNWRYKA-BLWRCAOQSA-N
MW439.48 g/mol
LogP6.14
Rot. Bonds3

About 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone

2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone (PubChem CID 167407611) has the molecular formula C24H39BrO2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
PubChem CID167407611
Molecular FormulaC24H39BrO2
Molecular Weight439.48 g/mol
Exact Mass438.21
IUPAC Name2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
SMILESCC[C@]12CC[C@@](C)(O)CC[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H39BrO2/c1-4-24-14-13-22(2,27)11-9-16(24)5-6-17-18-7-8-20(21(26)15-25)23(18,3)12-10-19(17)24/h16-20,27H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,22+,23+,24+/m1/s1
InChIKeyHKTNPTXLNWRYKA-BLWRCAOQSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone with MolForge

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Related Compounds

2-bromo-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156666976
2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156626717
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 123762353
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118186239
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 122471553
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone?
The IUPAC name of 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone (CID 167407611) is 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone.
What is the SMILES notation for 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone?
The canonical SMILES for 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone is CC[C@]12CC[C@@](C)(O)CC[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone?
The InChIKey is HKTNPTXLNWRYKA-BLWRCAOQSA-N. The full InChI is InChI=1S/C24H39BrO2/c1-4-24-14-13-22(2,27)11-9-16(24)5-6-17-18-7-8-20(21(26)15-25)23(18,3)12-10-19(17)24/h16-20,27H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,22+,23+,24+/m1/s1.
What are the key properties of 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone?
2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone has a molecular weight of 439.48 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone is sourced from PubChem (CID 167407611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).