13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H34O2Si — CID 582419

IUPAC13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O[Si](C)(C)C
InChIInChI=1S/C21H34O2Si/c1-21-12-11-17-16-8-6-15(22)13-14(16)5-7-18(17)19(21)9-10-20(21)23-24(2,3)4/h13,16-20H,5-12H2,1-4H3
InChIKeyXCQJLMSBWHXNBX-UHFFFAOYSA-N
MW346.59 g/mol
LogP5.35
Rot. Bonds2

About 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 582419) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID582419
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O[Si](C)(C)C
InChIInChI=1S/C21H34O2Si/c1-21-12-11-17-16-8-6-15(22)13-14(16)5-7-18(17)19(21)9-10-20(21)23-24(2,3)4/h13,16-20H,5-12H2,1-4H3
InChIKeyXCQJLMSBWHXNBX-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
2-hydroxy-2-[[(8S,9S,10S,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]indene-1,3-dione
CID 3246271
2-hydroxy-2-[[(8S,9S,10S,13S,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]indene-1,3-dione
CID 125125195
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(8R,9S,10R,13S,14S,17S)-17-(1-chloroethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20759260

Frequently Asked Questions

What is the IUPAC name of 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 582419) is 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O[Si](C)(C)C.
What is the InChIKey of 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XCQJLMSBWHXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-21-12-11-17-16-8-6-15(22)13-14(16)5-7-18(17)19(21)9-10-20(21)23-24(2,3)4/h13,16-20H,5-12H2,1-4H3.
What are the key properties of 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 346.59 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 582419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).