1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C25H40O2Si — CID 91751745

IUPAC1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=C[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)=O)C1
InChIInChI=1S/C25H40O2Si/c1-7-28(5,6)27-19-12-14-24(3)18(16-19)8-9-20-22-11-10-21(17(2)26)25(22,4)15-13-23(20)24/h7-8,19-23H,1,9-16H2,2-6H3/t19-,20?,21+,22?,23?,24-,25+/m0/s1
InChIKeyIXUFWZYALROGLB-AXIHMCAASA-N
MW400.68 g/mol
LogP6.47
Rot. Bonds4

About 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 91751745) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID91751745
Molecular FormulaC25H40O2Si
Molecular Weight400.68 g/mol
Exact Mass400.28
IUPAC Name1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=C[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)=O)C1
InChIInChI=1S/C25H40O2Si/c1-7-28(5,6)27-19-12-14-24(3)18(16-19)8-9-20-22-11-10-21(17(2)26)25(22,4)15-13-23(20)24/h7-8,19-23H,1,9-16H2,2-6H3/t19-,20?,21+,22?,23?,24-,25+/m0/s1
InChIKeyIXUFWZYALROGLB-AXIHMCAASA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 91751745) is 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C=C[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)=O)C1.
What is the InChIKey of 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is IXUFWZYALROGLB-AXIHMCAASA-N. The full InChI is InChI=1S/C25H40O2Si/c1-7-28(5,6)27-19-12-14-24(3)18(16-19)8-9-20-22-11-10-21(17(2)26)25(22,4)15-13-23(20)24/h7-8,19-23H,1,9-16H2,2-6H3/t19-,20?,21+,22?,23?,24-,25+/m0/s1.
What are the key properties of 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 400.68 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 91751745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).