1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H28Br4O2 — CID 123432953

IUPAC1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)C(Br)(Br)C(Br)(Br)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28Br4O2/c1-11(26)14-6-7-15-13-5-4-12-10-17(27)20(22,23)21(24,25)19(12,3)16(13)8-9-18(14,15)2/h4,13-17,27H,5-10H2,1-3H3/t13-,14+,15-,16-,17?,18+,19-/m0/s1
InChIKeyREPWEVPVRNSDAI-HTOHVPIZSA-N
MW632.07 g/mol
LogP6.71
Rot. Bonds1

About 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123432953) has the molecular formula C21H28Br4O2 and a molecular weight of 632.07 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID123432953
Molecular FormulaC21H28Br4O2
Molecular Weight632.07 g/mol
Exact Mass627.88
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)C(Br)(Br)C(Br)(Br)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28Br4O2/c1-11(26)14-6-7-15-13-5-4-12-10-17(27)20(22,23)21(24,25)19(12,3)16(13)8-9-18(14,15)2/h4,13-17,27H,5-10H2,1-3H3/t13-,14+,15-,16-,17?,18+,19-/m0/s1
InChIKeyREPWEVPVRNSDAI-HTOHVPIZSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-(1,1,3-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 68753674
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
CID 140616983
CID 140616983
1-[(3S,8S,9S,10R,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162958158
1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57310152
CID 59761024
CID 59761024
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
1-[(8S,9S,10R,13S,14S,17S)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90302171

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 123432953) is 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)C(Br)(Br)C(Br)(Br)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is REPWEVPVRNSDAI-HTOHVPIZSA-N. The full InChI is InChI=1S/C21H28Br4O2/c1-11(26)14-6-7-15-13-5-4-12-10-17(27)20(22,23)21(24,25)19(12,3)16(13)8-9-18(14,15)2/h4,13-17,27H,5-10H2,1-3H3/t13-,14+,15-,16-,17?,18+,19-/m0/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 632.07 g/mol, XLogP of 6.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123432953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).