(8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C24H40O3Si — CID 10046841

IUPAC(8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C24H40O3Si/c1-23(2,3)28(5,6)27-21-12-11-19-18-9-7-15-13-16(25)8-10-17(15)22(18)20(26)14-24(19,21)4/h13,17-22,26H,7-12,14H2,1-6H3/t17-,18-,19-,20-,21-,22+,24-/m0/s1
InChIKeyAZQCKJFDZGVWGB-FTNFMLSTSA-N
MW404.67 g/mol
LogP5.49
Rot. Bonds2

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

(8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 10046841) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID10046841
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C24H40O3Si/c1-23(2,3)28(5,6)27-21-12-11-19-18-9-7-15-13-16(25)8-10-17(15)22(18)20(26)14-24(19,21)4/h13,17-22,26H,7-12,14H2,1-6H3/t17-,18-,19-,20-,21-,22+,24-/m0/s1
InChIKeyAZQCKJFDZGVWGB-FTNFMLSTSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-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 (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 10046841) is (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-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 (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is AZQCKJFDZGVWGB-FTNFMLSTSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-23(2,3)28(5,6)27-21-12-11-19-18-9-7-15-13-16(25)8-10-17(15)22(18)20(26)14-24(19,21)4/h13,17-22,26H,7-12,14H2,1-6H3/t17-,18-,19-,20-,21-,22+,24-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 404.67 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10046841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).