(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C28H47FO2Si — CID 70423611

IUPAC(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(F)C(=O)C(CO[Si](C)(C)C(C)(C)C)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47FO2Si/c1-9-19-10-12-21-20-11-13-23-24(29)25(30)18(17-31-32(7,8)26(2,3)4)16-28(23,6)22(20)14-15-27(19,21)5/h16,19-24H,9-15,17H2,1-8H3/t19-,20-,21-,22-,23-,24?,27+,28+/m0/s1
InChIKeyVCTJQCABOKTYEK-LMTSSULASA-N
MW462.77 g/mol
LogP7.74
Rot. Bonds4

About (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70423611) has the molecular formula C28H47FO2Si and a molecular weight of 462.77 g/mol. Its IUPAC name is (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70423611
Molecular FormulaC28H47FO2Si
Molecular Weight462.77 g/mol
Exact Mass462.33
IUPAC Name(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(F)C(=O)C(CO[Si](C)(C)C(C)(C)C)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47FO2Si/c1-9-19-10-12-21-20-11-13-23-24(29)25(30)18(17-31-32(7,8)26(2,3)4)16-28(23,6)22(20)14-15-27(19,21)5/h16,19-24H,9-15,17H2,1-8H3/t19-,20-,21-,22-,23-,24?,27+,28+/m0/s1
InChIKeyVCTJQCABOKTYEK-LMTSSULASA-N
XLogP7.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70423611) is (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(F)C(=O)C(CO[Si](C)(C)C(C)(C)C)=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VCTJQCABOKTYEK-LMTSSULASA-N. The full InChI is InChI=1S/C28H47FO2Si/c1-9-19-10-12-21-20-11-13-23-24(29)25(30)18(17-31-32(7,8)26(2,3)4)16-28(23,6)22(20)14-15-27(19,21)5/h16,19-24H,9-15,17H2,1-8H3/t19-,20-,21-,22-,23-,24?,27+,28+/m0/s1.
What are the key properties of (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 462.77 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,13R,14S,17S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-ethyl-4-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70423611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).