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

C24H40O2Si — CID 57274171

IUPAC1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC([Si](C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O2Si/c1-15(25)19-9-10-20-18-8-7-16-13-17(26)14-22(27(4,5)6)24(16,3)21(18)11-12-23(19,20)2/h7,17-22,26H,8-14H2,1-6H3/t17?,18-,19+,20-,21-,22?,23+,24-/m0/s1
InChIKeyJIFCSCYLRGHUAI-UVTKOJQJSA-N
MW388.67 g/mol
LogP5.83
Rot. Bonds2

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

1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 57274171) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID57274171
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC([Si](C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O2Si/c1-15(25)19-9-10-20-18-8-7-16-13-17(26)14-22(27(4,5)6)24(16,3)21(18)11-12-23(19,20)2/h7,17-22,26H,8-14H2,1-6H3/t17?,18-,19+,20-,21-,22?,23+,24-/m0/s1
InChIKeyJIFCSCYLRGHUAI-UVTKOJQJSA-N
XLogP5.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-[3-hydroxy-1-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 174965008
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
1-(10-ethynyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 164673873
disodium;1-[(8R,9R,10R,13S,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;1-[(10R,13S,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;sulfate
CID 70250431
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-[(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
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124912059
1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 153119271

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 57274171) is 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC([Si](C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is JIFCSCYLRGHUAI-UVTKOJQJSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-15(25)19-9-10-20-18-8-7-16-13-17(26)14-22(27(4,5)6)24(16,3)21(18)11-12-23(19,20)2/h7,17-22,26H,8-14H2,1-6H3/t17?,18-,19+,20-,21-,22?,23+,24-/m0/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 388.67 g/mol, XLogP of 5.83, 2 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)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 57274171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).