methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate

C34H40F5NO4 — CID 89314608

IUPACmethyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc([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/C34H40F5NO4/c1-31-18-27(21-5-3-20(4-6-21)19-40-15-12-22(13-16-40)30(42)44-2)29-25-10-8-24(41)17-23(25)7-9-26(29)28(31)11-14-32(31,43)33(35,36)34(37,38)39/h3-6,17,22,26-28,43H,7-16,18-19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyUTZLLNVDOLQZLX-WFZWGZKUSA-N
MW621.69 g/mol
LogP6.90
Rot. Bonds5

About methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 89314608) has the molecular formula C34H40F5NO4 and a molecular weight of 621.69 g/mol. Its IUPAC name is methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate
PubChem CID89314608
Molecular FormulaC34H40F5NO4
Molecular Weight621.69 g/mol
Exact Mass621.29
IUPAC Namemethyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc([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/C34H40F5NO4/c1-31-18-27(21-5-3-20(4-6-21)19-40-15-12-22(13-16-40)30(42)44-2)29-25-10-8-24(41)17-23(25)7-9-26(29)28(31)11-14-32(31,43)33(35,36)34(37,38)39/h3-6,17,22,26-28,43H,7-16,18-19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyUTZLLNVDOLQZLX-WFZWGZKUSA-N
XLogP6.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate (CID 89314608) is methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc([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 1-[[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]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is UTZLLNVDOLQZLX-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H40F5NO4/c1-31-18-27(21-5-3-20(4-6-21)19-40-15-12-22(13-16-40)30(42)44-2)29-25-10-8-24(41)17-23(25)7-9-26(29)28(31)11-14-32(31,43)33(35,36)34(37,38)39/h3-6,17,22,26-28,43H,7-16,18-19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1.
What are the key properties of methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[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]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 89314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).