5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one

C37H67F3O3Si2 — CID 91866575

IUPAC5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
SMILESCC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C37H67F3O3Si2/c1-24(14-17-32(41)37(38,39)40)27-15-16-28-26-23-31(43-45(12,13)34(5,6)7)30-22-25(42-44(10,11)33(2,3)4)18-20-36(30,9)29(26)19-21-35(27,28)8/h24-31H,14-23H2,1-13H3/t24?,25-,26?,27?,28?,29?,30-,31-,35?,36?/m0/s1
InChIKeyVPEVEZWKWBHTJW-GEVFMFDRSA-N
MW673.11 g/mol
LogP11.58
Rot. Bonds8

About 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one

5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one (PubChem CID 91866575) has the molecular formula C37H67F3O3Si2 and a molecular weight of 673.11 g/mol. Its IUPAC name is 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one.

Molecular Properties

Compound Name5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
PubChem CID91866575
Molecular FormulaC37H67F3O3Si2
Molecular Weight673.11 g/mol
Exact Mass672.46
IUPAC Name5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
SMILESCC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C37H67F3O3Si2/c1-24(14-17-32(41)37(38,39)40)27-15-16-28-26-23-31(43-45(12,13)34(5,6)7)30-22-25(42-44(10,11)33(2,3)4)18-20-36(30,9)29(26)19-21-35(27,28)8/h24-31H,14-23H2,1-13H3/t24?,25-,26?,27?,28?,29?,30-,31-,35?,36?/m0/s1
InChIKeyVPEVEZWKWBHTJW-GEVFMFDRSA-N
XLogP11.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.11
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16082384
Androsterone, TBDMSi (3-O)
CID 22211869
Deoxycholic Acid, 3TMS derivative
CID 78409618
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3alpha,5beta)-
CID 68547084
5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58326185
5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58808030
5-[(3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 68311052
(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 156680573
methyl (4R)-4-[(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 156703452
methyl (4R)-4-[(4R,5S,6R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 157502400
5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 158858537
methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 162468540

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
The IUPAC name of 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one (CID 91866575) is 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one.
What is the SMILES notation for 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
The canonical SMILES for 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one is CC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C.
What is the InChIKey of 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
The InChIKey is VPEVEZWKWBHTJW-GEVFMFDRSA-N. The full InChI is InChI=1S/C37H67F3O3Si2/c1-24(14-17-32(41)37(38,39)40)27-15-16-28-26-23-31(43-45(12,13)34(5,6)7)30-22-25(42-44(10,11)33(2,3)4)18-20-36(30,9)29(26)19-21-35(27,28)8/h24-31H,14-23H2,1-13H3/t24?,25-,26?,27?,28?,29?,30-,31-,35?,36?/m0/s1.
What are the key properties of 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one has a molecular weight of 673.11 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one is sourced from PubChem (CID 91866575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).