17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one

C22H33BrO4 — CID 3754972

IUPAC17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESCC12CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CBr)C1(C)CCC(O)C2
InChIInChI=1S/C22H33BrO4/c1-19-7-5-14-15-6-9-22(27,17(26)12-23)21(15,3)11-16(25)18(14)20(19,2)8-4-13(24)10-19/h13-15,18,24,27H,4-12H2,1-3H3
InChIKeyJLZAWPXFXHUIRQ-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.65
Rot. Bonds2

About 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one

17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 3754972) has the molecular formula C22H33BrO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
PubChem CID3754972
Molecular FormulaC22H33BrO4
Molecular Weight441.41 g/mol
Exact Mass440.16
IUPAC Name17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESCC12CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CBr)C1(C)CCC(O)C2
InChIInChI=1S/C22H33BrO4/c1-19-7-5-14-15-6-9-22(27,17(26)12-23)21(15,3)11-16(25)18(14)20(19,2)8-4-13(24)10-19/h13-15,18,24,27H,4-12H2,1-3H3
InChIKeyJLZAWPXFXHUIRQ-UHFFFAOYSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3R,5S,8S,9S,10S,13R,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033430
(3R,5S,8S,9S,10S,13S,14R,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033429
[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 166842939
(3S,5S,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124915963
(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one
CID 99575992
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;1,1,2,2-tetrafluoroethene
CID 70140760
azane;dichloromethane;(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 90118486
2-bromo-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23253654
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 126509940
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526

Frequently Asked Questions

What is the IUPAC name of 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one (CID 3754972) is 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one is CC12CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CBr)C1(C)CCC(O)C2.
What is the InChIKey of 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is JLZAWPXFXHUIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO4/c1-19-7-5-14-15-6-9-22(27,17(26)12-23)21(15,3)11-16(25)18(14)20(19,2)8-4-13(24)10-19/h13-15,18,24,27H,4-12H2,1-3H3.
What are the key properties of 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 441.41 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 3754972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).