(8R,9S,10R,13S,14S,17S)-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 14018484

IUPAC(8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O[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/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyXCQJLMSBWHXNBX-XUDSTZEESA-N
MW346.59 g/mol
LogP5.35
Rot. Bonds2

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

(8R,9S,10R,13S,14S,17S)-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 14018484) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-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 Name(8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID14018484
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O[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/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyXCQJLMSBWHXNBX-XUDSTZEESA-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'}

Analyze (8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-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 (8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 14018484) is (8R,9S,10R,13S,14S,17S)-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 (8R,9S,10R,13S,14S,17S)-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 (8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O[Si](C)(C)C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-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-XUDSTZEESA-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/t16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-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 (8R,9S,10R,13S,14S,17S)-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 14018484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).