[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

C29H28F14O5 — CID 22216997

IUPAC[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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H28F14O5/c1-22-9-7-14(48-21(46)25(32,33)27(36,37)29(41,42)43)11-13(22)3-4-15-16-5-6-18(23(16,2)10-8-17(15)22)19(44)12-47-20(45)24(30,31)26(34,35)28(38,39)40/h3,11,15-18H,4-10,12H2,1-2H3/t15-,16-,17-,18+,22-,23-/m0/s1
InChIKeyLSDDPARCFYXVBU-CLBXUTNZSA-N
MW722.51 g/mol
LogP8.38
Rot. Bonds8

About [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

[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 (PubChem CID 22216997) has the molecular formula C29H28F14O5 and a molecular weight of 722.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22216997
Molecular FormulaC29H28F14O5
Molecular Weight722.51 g/mol
Exact Mass722.17
IUPAC Name[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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H28F14O5/c1-22-9-7-14(48-21(46)25(32,33)27(36,37)29(41,42)43)11-13(22)3-4-15-16-5-6-18(23(16,2)10-8-17(15)22)19(44)12-47-20(45)24(30,31)26(34,35)28(38,39)40/h3,11,15-18H,4-10,12H2,1-2H3/t15-,16-,17-,18+,22-,23-/m0/s1
InChIKeyLSDDPARCFYXVBU-CLBXUTNZSA-N
XLogP8.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.51
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
[(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
[(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
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744640
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
(10R,13S,17S)-3-bromo-N-tert-butyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134871052
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569
methyl (8S,9S,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 15036063
(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
[(2S)-2-[(17R)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 137428917
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@]12CC[C@H]3[C@@H](CC=C4C=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is LSDDPARCFYXVBU-CLBXUTNZSA-N. The full InChI is InChI=1S/C29H28F14O5/c1-22-9-7-14(48-21(46)25(32,33)27(36,37)29(41,42)43)11-13(22)3-4-15-16-5-6-18(23(16,2)10-8-17(15)22)19(44)12-47-20(45)24(30,31)26(34,35)28(38,39)40/h3,11,15-18H,4-10,12H2,1-2H3/t15-,16-,17-,18+,22-,23-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 722.51 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22216997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).