methyl 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

C33H37F5N2O5 — CID 53344937

IUPACmethyl 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
SMILESCOC(=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/C33H37F5N2O5/c1-30-18-25(19-3-5-20(6-4-19)28(42)39-13-15-40(16-14-39)29(43)45-2)27-23-10-8-22(41)17-21(23)7-9-24(27)26(30)11-12-31(30,44)32(34,35)33(36,37)38/h3-6,17,24-26,44H,7-16,18H2,1-2H3/t24-,25+,26-,30-,31-/m0/s1
InChIKeyAUGHLCPFROKQQW-XCBJYZPPSA-N
MW636.66 g/mol
LogP6.04
Rot. Bonds3

About methyl 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

methyl 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 53344937) has the molecular formula C33H37F5N2O5 and a molecular weight of 636.66 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID53344937
Molecular FormulaC33H37F5N2O5
Molecular Weight636.66 g/mol
Exact Mass636.26
IUPAC Namemethyl 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
SMILESCOC(=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/C33H37F5N2O5/c1-30-18-25(19-3-5-20(6-4-19)28(42)39-13-15-40(16-14-39)29(43)45-2)27-23-10-8-22(41)17-21(23)7-9-24(27)26(30)11-12-31(30,44)32(34,35)33(36,37)38/h3-6,17,24-26,44H,7-16,18H2,1-2H3/t24-,25+,26-,30-,31-/m0/s1
InChIKeyAUGHLCPFROKQQW-XCBJYZPPSA-N
XLogP6.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 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 methyl 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 methyl 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 53344937) is methyl 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 methyl 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 methyl 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 COC(=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 methyl 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 AUGHLCPFROKQQW-XCBJYZPPSA-N. The full InChI is InChI=1S/C33H37F5N2O5/c1-30-18-25(19-3-5-20(6-4-19)28(42)39-13-15-40(16-14-39)29(43)45-2)27-23-10-8-22(41)17-21(23)7-9-24(27)26(30)11-12-31(30,44)32(34,35)33(36,37)38/h3-6,17,24-26,44H,7-16,18H2,1-2H3/t24-,25+,26-,30-,31-/m0/s1.
What are the key properties of methyl 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?
methyl 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 636.66 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 53344937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).