(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C25H36O3Si — CID 71616944

IUPAC(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C)(C)C
InChIInChI=1S/C25H36O3Si/c1-16-13-20-19-8-7-17-14-18(26)9-10-23(17,2)22(19)21(27)15-24(20,3)25(16,28)11-12-29(4,5)6/h14,19-22,27-28H,1,7-10,13,15H2,2-6H3/t19-,20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyJVBYVTGABZGTSE-FDUPHUDESA-N
MW412.65 g/mol
LogP4.27
Rot. Bonds

About (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71616944) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID71616944
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C)(C)C
InChIInChI=1S/C25H36O3Si/c1-16-13-20-19-8-7-17-14-18(26)9-10-23(17,2)22(19)21(27)15-24(20,3)25(16,28)11-12-29(4,5)6/h14,19-22,27-28H,1,7-10,13,15H2,2-6H3/t19-,20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyJVBYVTGABZGTSE-FDUPHUDESA-N
XLogP4.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 123612140
(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 123166384
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 22793160
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837
(8R,9R,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916747
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076592

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 71616944) is (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C)(C)C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JVBYVTGABZGTSE-FDUPHUDESA-N. The full InChI is InChI=1S/C25H36O3Si/c1-16-13-20-19-8-7-17-14-18(26)9-10-23(17,2)22(19)21(27)15-24(20,3)25(16,28)11-12-29(4,5)6/h14,19-22,27-28H,1,7-10,13,15H2,2-6H3/t19-,20-,21-,22+,23-,24-,25-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 412.65 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71616944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).