[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C25H26F10O4 — CID 22297115

IUPAC[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC[C@]12CCC(OC(=O)C(F)(F)F)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C25H26F10O4/c1-20-9-7-13(38-19(37)23(28,29)30)11-12(20)3-4-14-15-5-6-17(21(15,2)10-8-16(14)20)39-18(36)22(26,27)24(31,32)25(33,34)35/h3,11,14-17H,4-10H2,1-2H3/t14-,15-,16-,17?,20-,21-/m0/s1
InChIKeyJEYCSCXDTOFLCH-HYGUSNFJSA-N
MW580.46 g/mol
LogP7.29
Rot. Bonds4

About [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 22297115) has the molecular formula C25H26F10O4 and a molecular weight of 580.46 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID22297115
Molecular FormulaC25H26F10O4
Molecular Weight580.46 g/mol
Exact Mass580.17
IUPAC Name[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC[C@]12CCC(OC(=O)C(F)(F)F)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C25H26F10O4/c1-20-9-7-13(38-19(37)23(28,29)30)11-12(20)3-4-14-15-5-6-17(21(15,2)10-8-16(14)20)39-18(36)22(26,27)24(31,32)25(33,34)35/h3,11,14-17H,4-10H2,1-2H3/t14-,15-,16-,17?,20-,21-/m0/s1
InChIKeyJEYCSCXDTOFLCH-HYGUSNFJSA-N
XLogP7.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17S)-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 22216997
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
[(3S,10R,13S,17R)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91749023
[(3R,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 67695783
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
[(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57288075
[(10R,13R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169579
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 134770119
[(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89060069
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69035325

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 22297115) is [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is C[C@]12CCC(OC(=O)C(F)(F)F)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JEYCSCXDTOFLCH-HYGUSNFJSA-N. The full InChI is InChI=1S/C25H26F10O4/c1-20-9-7-13(38-19(37)23(28,29)30)11-12(20)3-4-14-15-5-6-17(21(15,2)10-8-16(14)20)39-18(36)22(26,27)24(31,32)25(33,34)35/h3,11,14-17H,4-10H2,1-2H3/t14-,15-,16-,17?,20-,21-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 580.46 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 22297115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).