[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H37F3O3 — CID 99574938

IUPAC[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CCC(F)(F)F)CC[C@@H]32)C1
InChIInChI=1S/C25H37F3O3/c1-15(29)31-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(22(30)10-13-25(26,27)28)24(19,3)12-9-20(18)23/h16-21H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,23+,24+/m1/s1
InChIKeyFSIYIALQTPKKEU-FUKSKLBFSA-N
MW442.56 g/mol
LogP6.49
Rot. Bonds4

About [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99574938) has the molecular formula C25H37F3O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99574938
Molecular FormulaC25H37F3O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CCC(F)(F)F)CC[C@@H]32)C1
InChIInChI=1S/C25H37F3O3/c1-15(29)31-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(22(30)10-13-25(26,27)28)24(19,3)12-9-20(18)23/h16-21H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,23+,24+/m1/s1
InChIKeyFSIYIALQTPKKEU-FUKSKLBFSA-N
XLogP6.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[10,13-dimethyl-17-oxo-16-(2,2,2-trifluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 5126317
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572006
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(E)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572004
[17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3515315
[17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6377589
[(8R,9S,10S,13S,14S,17S)-17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90964711

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99574938) is [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CCC(F)(F)F)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FSIYIALQTPKKEU-FUKSKLBFSA-N. The full InChI is InChI=1S/C25H37F3O3/c1-15(29)31-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(22(30)10-13-25(26,27)28)24(19,3)12-9-20(18)23/h16-21H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,23+,24+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 442.56 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).