[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-methylphenyl)carbamate

C35H36F5NO4 — CID 50997030

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-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H36F5NO4/c1-20-3-10-24(11-4-20)41-31(43)45-19-21-5-7-22(8-6-21)28-18-32(2)29(15-16-33(32,44)34(36,37)35(38,39)40)27-13-9-23-17-25(42)12-14-26(23)30(27)28/h3-8,10-11,17,27-29,44H,9,12-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29?,32+,33+/m1/s1
InChIKeyNXOUUTRFYWHTDM-CUIGNWKOSA-N
MW629.67 g/mol
LogP8.57
Rot. Bonds5

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-methylphenyl)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-methylphenyl)carbamate (PubChem CID 50997030) has the molecular formula C35H36F5NO4 and a molecular weight of 629.67 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-methylphenyl)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-methylphenyl)carbamate
PubChem CID50997030
Molecular FormulaC35H36F5NO4
Molecular Weight629.67 g/mol
Exact Mass629.26
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-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H36F5NO4/c1-20-3-10-24(11-4-20)41-31(43)45-19-21-5-7-22(8-6-21)28-18-32(2)29(15-16-33(32,44)34(36,37)35(38,39)40)27-13-9-23-17-25(42)12-14-26(23)30(27)28/h3-8,10-11,17,27-29,44H,9,12-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29?,32+,33+/m1/s1
InChIKeyNXOUUTRFYWHTDM-CUIGNWKOSA-N
XLogP8.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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-methylphenyl)carbamate with MolForge

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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-methylphenyl)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-methylphenyl)carbamate (CID 50997030) 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-methylphenyl)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-methylphenyl)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-methylphenyl)carbamate is Cc1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.
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-methylphenyl)carbamate?
The InChIKey is NXOUUTRFYWHTDM-CUIGNWKOSA-N. The full InChI is InChI=1S/C35H36F5NO4/c1-20-3-10-24(11-4-20)41-31(43)45-19-21-5-7-22(8-6-21)28-18-32(2)29(15-16-33(32,44)34(36,37)35(38,39)40)27-13-9-23-17-25(42)12-14-26(23)30(27)28/h3-8,10-11,17,27-29,44H,9,12-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29?,32+,33+/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-methylphenyl)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-methylphenyl)carbamate has a molecular weight of 629.67 g/mol, XLogP of 8.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl)carbamate is sourced from PubChem (CID 50997030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).