(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H46O3Si2 — CID 22806867

IUPAC(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC(=O)CC2=CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21CO[Si](C)(C)C
InChIInChI=1S/C26H46O3Si2/c1-18-15-20(27)16-19-9-10-21-22-11-12-24(29-31(6,7)8)25(22,2)14-13-23(21)26(18,19)17-28-30(3,4)5/h9,18,21-24H,10-17H2,1-8H3/t18-,21-,22-,23-,24-,25-,26-/m0/s1
InChIKeyMYXCGPGOYSQVNO-NWIIOLSNSA-N
MW462.82 g/mol
LogP6.82
Rot. Bonds5

About (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22806867) has the molecular formula C26H46O3Si2 and a molecular weight of 462.82 g/mol. Its IUPAC name is (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22806867
Molecular FormulaC26H46O3Si2
Molecular Weight462.82 g/mol
Exact Mass462.30
IUPAC Name(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC(=O)CC2=CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21CO[Si](C)(C)C
InChIInChI=1S/C26H46O3Si2/c1-18-15-20(27)16-19-9-10-21-22-11-12-24(29-31(6,7)8)25(22,2)14-13-23(21)26(18,19)17-28-30(3,4)5/h9,18,21-24H,10-17H2,1-8H3/t18-,21-,22-,23-,24-,25-,26-/m0/s1
InChIKeyMYXCGPGOYSQVNO-NWIIOLSNSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605705
[(10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91749391
(8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-trimethylsilyloxy-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 67788143
(1R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70606520
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
[(3S,8R,9S,10R,13S,14S,17S)-3-[dimethyl(prop-2-enyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-dimethyl-prop-2-enylsilane
CID 22296940
2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
CID 91696580
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(methoxymethyl)-1,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70605415
[(10R,13S,17S)-17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749403
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91739846

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22806867) is (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@H]1CC(=O)CC2=CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21CO[Si](C)(C)C.
What is the InChIKey of (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MYXCGPGOYSQVNO-NWIIOLSNSA-N. The full InChI is InChI=1S/C26H46O3Si2/c1-18-15-20(27)16-19-9-10-21-22-11-12-24(29-31(6,7)8)25(22,2)14-13-23(21)26(18,19)17-28-30(3,4)5/h9,18,21-24H,10-17H2,1-8H3/t18-,21-,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 462.82 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22806867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).