[4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate

C39H43F5N2O4 — CID 50997027

IUPAC[4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(COC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H43F5N2O4/c1-36-22-32(25-7-5-24(6-8-25)23-50-35(48)45-27-10-12-28(13-11-27)46-19-3-2-4-20-46)34-30-16-14-29(47)21-26(30)9-15-31(34)33(36)17-18-37(36,49)38(40,41)39(42,43)44/h5-8,10-13,21,31-33,49H,2-4,9,14-20,22-23H2,1H3,(H,45,48)/t31?,32-,33?,36+,37+/m1/s1
InChIKeyIBKRRDDCIOQGCO-YEXLTDSZSA-N
MW698.77 g/mol
LogP9.25
Rot. Bonds6

About [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate

[4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate (PubChem CID 50997027) has the molecular formula C39H43F5N2O4 and a molecular weight of 698.77 g/mol. Its IUPAC name is [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Name[4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate
PubChem CID50997027
Molecular FormulaC39H43F5N2O4
Molecular Weight698.77 g/mol
Exact Mass698.31
IUPAC Name[4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(COC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H43F5N2O4/c1-36-22-32(25-7-5-24(6-8-25)23-50-35(48)45-27-10-12-28(13-11-27)46-19-3-2-4-20-46)34-30-16-14-29(47)21-26(30)9-15-31(34)33(36)17-18-37(36,49)38(40,41)39(42,43)44/h5-8,10-13,21,31-33,49H,2-4,9,14-20,22-23H2,1H3,(H,45,48)/t31?,32-,33?,36+,37+/m1/s1
InChIKeyIBKRRDDCIOQGCO-YEXLTDSZSA-N
XLogP9.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate?
The IUPAC name of [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate (CID 50997027) is [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate.
What is the SMILES notation for [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate?
The canonical SMILES for [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate is C[C@]12C[C@H](c3ccc(COC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate?
The InChIKey is IBKRRDDCIOQGCO-YEXLTDSZSA-N. The full InChI is InChI=1S/C39H43F5N2O4/c1-36-22-32(25-7-5-24(6-8-25)23-50-35(48)45-27-10-12-28(13-11-27)46-19-3-2-4-20-46)34-30-16-14-29(47)21-26(30)9-15-31(34)33(36)17-18-37(36,49)38(40,41)39(42,43)44/h5-8,10-13,21,31-33,49H,2-4,9,14-20,22-23H2,1H3,(H,45,48)/t31?,32-,33?,36+,37+/m1/s1.
What are the key properties of [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate?
[4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate has a molecular weight of 698.77 g/mol, XLogP of 9.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(11R,13S,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 N-(4-piperidin-1-ylphenyl)carbamate is sourced from PubChem (CID 50997027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).