tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate

C36H43F5N2O5 — CID 53344931

IUPACtert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C36H43F5N2O5/c1-32(2,3)48-31(46)43-17-15-42(16-18-43)30(45)22-7-5-21(6-8-22)27-20-33(4)28(13-14-34(33,47)35(37,38)36(39,40)41)26-11-9-23-19-24(44)10-12-25(23)29(26)27/h5-8,19,26-28,47H,9-18,20H2,1-4H3/t26-,27+,28-,33-,34-/m0/s1
InChIKeyRUVGDYFBOROREQ-WPBKHRDQSA-N
MW678.74 g/mol
LogP7.21
Rot. Bonds3

About tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 53344931) has the molecular formula C36H43F5N2O5 and a molecular weight of 678.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate
PubChem CID53344931
Molecular FormulaC36H43F5N2O5
Molecular Weight678.74 g/mol
Exact Mass678.31
IUPAC Nametert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C36H43F5N2O5/c1-32(2,3)48-31(46)43-17-15-42(16-18-43)30(45)22-7-5-21(6-8-22)27-20-33(4)28(13-14-34(33,47)35(37,38)36(39,40)41)26-11-9-23-19-24(44)10-12-25(23)29(26)27/h5-8,19,26-28,47H,9-18,20H2,1-4H3/t26-,27+,28-,33-,34-/m0/s1
InChIKeyRUVGDYFBOROREQ-WPBKHRDQSA-N
XLogP7.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate (CID 53344931) is tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is RUVGDYFBOROREQ-WPBKHRDQSA-N. The full InChI is InChI=1S/C36H43F5N2O5/c1-32(2,3)48-31(46)43-17-15-42(16-18-43)30(45)22-7-5-21(6-8-22)27-20-33(4)28(13-14-34(33,47)35(37,38)36(39,40)41)26-11-9-23-19-24(44)10-12-25(23)29(26)27/h5-8,19,26-28,47H,9-18,20H2,1-4H3/t26-,27+,28-,33-,34-/m0/s1.
What are the key properties of tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 678.74 g/mol, XLogP of 7.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 53344931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).