1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one

C25H39F3O3 — CID 166720242

IUPAC1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one
SMILESC[C@H](OCC(=O)C(F)(F)F)C1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C
InChIInChI=1S/C25H39F3O3/c1-15(31-14-21(29)25(26,27)28)18-7-8-19-17-6-5-16-13-22(2,30)11-12-23(16,3)20(17)9-10-24(18,19)4/h15-20,30H,5-14H2,1-4H3/t15-,16?,17?,18?,19?,20?,22-,23?,24?/m0/s1
InChIKeyWCCSVCBEBGJAPF-IQANYFQPSA-N
MW444.58 g/mol
LogP5.93
Rot. Bonds4

About 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one

1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one (PubChem CID 166720242) has the molecular formula C25H39F3O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one
PubChem CID166720242
Molecular FormulaC25H39F3O3
Molecular Weight444.58 g/mol
Exact Mass444.29
IUPAC Name1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one
SMILESC[C@H](OCC(=O)C(F)(F)F)C1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C
InChIInChI=1S/C25H39F3O3/c1-15(31-14-21(29)25(26,27)28)18-7-8-19-17-6-5-16-13-22(2,30)11-12-23(16,3)20(17)9-10-24(18,19)4/h15-20,30H,5-14H2,1-4H3/t15-,16?,17?,18?,19?,20?,22-,23?,24?/m0/s1
InChIKeyWCCSVCBEBGJAPF-IQANYFQPSA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one with MolForge

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Related Compounds

(3S,5S,10S,13S,17S)-17-[(1S)-1-(2-hydroxy-2-methylpropoxy)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434222
(3S,5R,8R,9S,10S,14S,17R)-3,10,13-trimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251362
(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135212305
2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 166065585
3,10,13-trimethyl-17-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123574838
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22950348
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135209405
(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154030832
(3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728649

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one (CID 166720242) is 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one is C[C@H](OCC(=O)C(F)(F)F)C1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C.
What is the InChIKey of 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one?
The InChIKey is WCCSVCBEBGJAPF-IQANYFQPSA-N. The full InChI is InChI=1S/C25H39F3O3/c1-15(31-14-21(29)25(26,27)28)18-7-8-19-17-6-5-16-13-22(2,30)11-12-23(16,3)20(17)9-10-24(18,19)4/h15-20,30H,5-14H2,1-4H3/t15-,16?,17?,18?,19?,20?,22-,23?,24?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one?
1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one has a molecular weight of 444.58 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]propan-2-one is sourced from PubChem (CID 166720242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).