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

C25H44O3Si2 — CID 526066

IUPAC10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43C)C1CC(O[Si](C)(C)C)C2=O
InChIInChI=1S/C25H44O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)9-10-19-20(24)12-14-25(2)21(19)16-22(23(25)26)28-30(6,7)8/h9,18-22H,10-16H2,1-8H3
InChIKeyBDPGVCUMZYXUEQ-UHFFFAOYSA-N
MW448.80 g/mol
LogP6.57
Rot. Bonds4

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

10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 526066) has the molecular formula C25H44O3Si2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID526066
Molecular FormulaC25H44O3Si2
Molecular Weight448.80 g/mol
Exact Mass448.28
IUPAC Name10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43C)C1CC(O[Si](C)(C)C)C2=O
InChIInChI=1S/C25H44O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)9-10-19-20(24)12-14-25(2)21(19)16-22(23(25)26)28-30(6,7)8/h9,18-22H,10-16H2,1-8H3
InChIKeyBDPGVCUMZYXUEQ-UHFFFAOYSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.57
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'}

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Related Compounds

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
trimethyl-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 22214247
10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 71436105
[(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
1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 634803
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91738711
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
(E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine
CID 20845355
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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 526066) is 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43C)C1CC(O[Si](C)(C)C)C2=O.
What is the InChIKey of 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is BDPGVCUMZYXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)9-10-19-20(24)12-14-25(2)21(19)16-22(23(25)26)28-30(6,7)8/h9,18-22H,10-16H2,1-8H3.
What are the key properties of 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 448.80 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-3,16-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 526066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).