(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C26H41IO2Si — CID 91543936

IUPAC(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C[Si](C)(C)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CI)C3=CC[C@]12C
InChIInChI=1S/C26H41IO2Si/c1-24(2,3)17-30(5,6)29-23-10-9-21-20-8-7-18-15-19(28)11-14-26(18,16-27)22(20)12-13-25(21,23)4/h12,15,20-21,23H,7-11,13-14,16-17H2,1-6H3/t20-,21-,23?,25-,26+/m0/s1
InChIKeyPQNQMLVXCLLEDA-CSNDHTIZSA-N
MW540.60 g/mol
LogP7.49
Rot. Bonds4

About (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91543936) has the molecular formula C26H41IO2Si and a molecular weight of 540.60 g/mol. Its IUPAC name is (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID91543936
Molecular FormulaC26H41IO2Si
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC Name(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C[Si](C)(C)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CI)C3=CC[C@]12C
InChIInChI=1S/C26H41IO2Si/c1-24(2,3)17-30(5,6)29-23-10-9-21-20-8-7-18-15-19(28)11-14-26(18,16-27)22(20)12-13-25(21,23)4/h12,15,20-21,23H,7-11,13-14,16-17H2,1-6H3/t20-,21-,23?,25-,26+/m0/s1
InChIKeyPQNQMLVXCLLEDA-CSNDHTIZSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22671186
(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 142204216
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67741661
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-10-prop-2-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15594435
(8S,10R,13S,14S)-10-[2-(2-hydroxyethylsulfanyl)ethyl]-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10785642
(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 23645041

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 91543936) is (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)C[Si](C)(C)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CI)C3=CC[C@]12C.
What is the InChIKey of (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PQNQMLVXCLLEDA-CSNDHTIZSA-N. The full InChI is InChI=1S/C26H41IO2Si/c1-24(2,3)17-30(5,6)29-23-10-9-21-20-8-7-18-15-19(28)11-14-26(18,16-27)22(20)12-13-25(21,23)4/h12,15,20-21,23H,7-11,13-14,16-17H2,1-6H3/t20-,21-,23?,25-,26+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 540.60 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91543936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).