7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one

C34H51F3O3Si — CID 69104583

IUPAC7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one
SMILESC=CC12CCc3cc(OC)ccc3C1[C@@H](CCCCCC(=O)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H51F3O3Si/c1-9-33-20-19-23-21-25(39-6)15-16-26(23)30(33)24(13-11-10-12-14-28(38)34(35,36)37)22-32(5)27(33)17-18-29(32)40-41(7,8)31(2,3)4/h9,15-16,21,24,27,29-30H,1,10-14,17-20,22H2,2-8H3/t24-,27?,29-,30?,32-,33?/m0/s1
InChIKeyQDIPULFUSMUKBA-JLQIQIRASA-N
MW592.86 g/mol
LogP9.81
Rot. Bonds10

About 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one

7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one (PubChem CID 69104583) has the molecular formula C34H51F3O3Si and a molecular weight of 592.86 g/mol. Its IUPAC name is 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one.

Molecular Properties

Compound Name7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one
PubChem CID69104583
Molecular FormulaC34H51F3O3Si
Molecular Weight592.86 g/mol
Exact Mass592.36
IUPAC Name7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one
SMILESC=CC12CCc3cc(OC)ccc3C1[C@@H](CCCCCC(=O)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H51F3O3Si/c1-9-33-20-19-23-21-25(39-6)15-16-26(23)30(33)24(13-11-10-12-14-28(38)34(35,36)37)22-32(5)27(33)17-18-29(32)40-41(7,8)31(2,3)4/h9,15-16,21,24,27,29-30H,1,10-14,17-20,22H2,2-8H3/t24-,27?,29-,30?,32-,33?/m0/s1
InChIKeyQDIPULFUSMUKBA-JLQIQIRASA-N
XLogP9.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one?
The IUPAC name of 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one (CID 69104583) is 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one.
What is the SMILES notation for 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one?
The canonical SMILES for 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one is C=CC12CCc3cc(OC)ccc3C1[C@@H](CCCCCC(=O)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one?
The InChIKey is QDIPULFUSMUKBA-JLQIQIRASA-N. The full InChI is InChI=1S/C34H51F3O3Si/c1-9-33-20-19-23-21-25(39-6)15-16-26(23)30(33)24(13-11-10-12-14-28(38)34(35,36)37)22-32(5)27(33)17-18-29(32)40-41(7,8)31(2,3)4/h9,15-16,21,24,27,29-30H,1,10-14,17-20,22H2,2-8H3/t24-,27?,29-,30?,32-,33?/m0/s1.
What are the key properties of 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one?
7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one has a molecular weight of 592.86 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(11S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-1,1,1-trifluoroheptan-2-one is sourced from PubChem (CID 69104583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).