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]benzoyl]piperidine-4-carboxylate

C34H38F5NO5 — CID 53344933

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]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(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/C34H38F5NO5/c1-31-18-26(19-3-5-20(6-4-19)29(42)40-15-12-21(13-16-40)30(43)45-2)28-24-10-8-23(41)17-22(24)7-9-25(28)27(31)11-14-32(31,44)33(35,36)34(37,38)39/h3-6,17,21,25-27,44H,7-16,18H2,1-2H3/t25-,26+,27-,31-,32-/m0/s1
InChIKeyKSZFKGFXMIQFHU-OXTYFVLSSA-N
MW635.67 g/mol
LogP6.54
Rot. Bonds4

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]benzoyl]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]benzoyl]piperidine-4-carboxylate (PubChem CID 53344933) has the molecular formula C34H38F5NO5 and a molecular weight of 635.67 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]benzoyl]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]benzoyl]piperidine-4-carboxylate
PubChem CID53344933
Molecular FormulaC34H38F5NO5
Molecular Weight635.67 g/mol
Exact Mass635.27
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]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(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/C34H38F5NO5/c1-31-18-26(19-3-5-20(6-4-19)29(42)40-15-12-21(13-16-40)30(43)45-2)28-24-10-8-23(41)17-22(24)7-9-25(28)27(31)11-14-32(31,44)33(35,36)34(37,38)39/h3-6,17,21,25-27,44H,7-16,18H2,1-2H3/t25-,26+,27-,31-,32-/m0/s1
InChIKeyKSZFKGFXMIQFHU-OXTYFVLSSA-N
XLogP6.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 56.54
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]benzoyl]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]benzoyl]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]benzoyl]piperidine-4-carboxylate (CID 53344933) 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]benzoyl]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]benzoyl]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]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(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 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]benzoyl]piperidine-4-carboxylate?
The InChIKey is KSZFKGFXMIQFHU-OXTYFVLSSA-N. The full InChI is InChI=1S/C34H38F5NO5/c1-31-18-26(19-3-5-20(6-4-19)29(42)40-15-12-21(13-16-40)30(43)45-2)28-24-10-8-23(41)17-22(24)7-9-25(28)27(31)11-14-32(31,44)33(35,36)34(37,38)39/h3-6,17,21,25-27,44H,7-16,18H2,1-2H3/t25-,26+,27-,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]benzoyl]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]benzoyl]piperidine-4-carboxylate has a molecular weight of 635.67 g/mol, XLogP of 6.54, 4 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]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 53344933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).