(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C22H36O3Si — CID 70614740

IUPAC(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CCC2=O
InChIInChI=1S/C22H36O3Si/c1-21-11-10-19-17(18(21)7-8-20(21)24)6-5-15-13-16(23)9-12-22(15,19)14-25-26(2,3)4/h15,17-19H,5-14H2,1-4H3/t15?,17-,18-,19+,21-,22+/m0/s1
InChIKeyHHNLWFISPXHJTC-CJCYJLBSSA-N
MW376.61 g/mol
LogP5.00
Rot. Bonds3

About (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 70614740) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID70614740
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CCC2=O
InChIInChI=1S/C22H36O3Si/c1-21-11-10-19-17(18(21)7-8-20(21)24)6-5-15-13-16(23)9-12-22(15,19)14-25-26(2,3)4/h15,17-19H,5-14H2,1-4H3/t15?,17-,18-,19+,21-,22+/m0/s1
InChIKeyHHNLWFISPXHJTC-CJCYJLBSSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

10-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 123160355
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(8S,9S,10R,13S,14S)-10-(chloromethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180566
2-[(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetaldehyde
CID 86738322
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145142671
(5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 130378610
(5R,6R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-6,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86735432
(8R,9R,10R,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70614946

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 70614740) is (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is HHNLWFISPXHJTC-CJCYJLBSSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-21-11-10-19-17(18(21)7-8-20(21)24)6-5-15-13-16(23)9-12-22(15,19)14-25-26(2,3)4/h15,17-19H,5-14H2,1-4H3/t15?,17-,18-,19+,21-,22+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 376.61 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 70614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).