2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C20H31BrO2 — CID 123282813

IUPAC2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC12CCC3C4CCC(O)CC4CCC3C1CCC2C(=O)CBr
InChIInChI=1S/C20H31BrO2/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)19(23)11-21/h12-18,22H,2-11H2,1H3
InChIKeyZVGVAFSOZCQXTM-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.58
Rot. Bonds2

About 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123282813) has the molecular formula C20H31BrO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123282813
Molecular FormulaC20H31BrO2
Molecular Weight383.37 g/mol
Exact Mass382.15
IUPAC Name2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC12CCC3C4CCC(O)CC4CCC3C1CCC2C(=O)CBr
InChIInChI=1S/C20H31BrO2/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)19(23)11-21/h12-18,22H,2-11H2,1H3
InChIKeyZVGVAFSOZCQXTM-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
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
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
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446
2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123432268
13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
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2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298221
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 20637857

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 123282813) is 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC12CCC3C4CCC(O)CC4CCC3C1CCC2C(=O)CBr.
What is the InChIKey of 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is ZVGVAFSOZCQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO2/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)19(23)11-21/h12-18,22H,2-11H2,1H3.
What are the key properties of 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 383.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123282813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).