[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-methoxyphenyl)carbamate

C35H36F5NO5 — CID 50997029

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-methoxyphenyl)carbamate
SMILESCOc1ccc(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/C35H36F5NO5/c1-32-18-28(21-5-3-20(4-6-21)19-46-31(43)41-23-8-11-25(45-2)12-9-23)30-26-14-10-24(42)17-22(26)7-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-6,8-9,11-12,17,27-29,44H,7,10,13-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29?,32+,33+/m1/s1
InChIKeyDWIYBOSNJVXNED-CUIGNWKOSA-N
MW645.67 g/mol
LogP8.27
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-methoxyphenyl)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-methoxyphenyl)carbamate (PubChem CID 50997029) has the molecular formula C35H36F5NO5 and a molecular weight of 645.67 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-methoxyphenyl)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-methoxyphenyl)carbamate
PubChem CID50997029
Molecular FormulaC35H36F5NO5
Molecular Weight645.67 g/mol
Exact Mass645.25
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-methoxyphenyl)carbamate
SMILESCOc1ccc(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/C35H36F5NO5/c1-32-18-28(21-5-3-20(4-6-21)19-46-31(43)41-23-8-11-25(45-2)12-9-23)30-26-14-10-24(42)17-22(26)7-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-6,8-9,11-12,17,27-29,44H,7,10,13-16,18-19H2,1-2H3,(H,41,43)/t27?,28-,29?,32+,33+/m1/s1
InChIKeyDWIYBOSNJVXNED-CUIGNWKOSA-N
XLogP8.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamate (CID 50997029) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamate is COc1ccc(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-methoxyphenyl)carbamate?
The InChIKey is DWIYBOSNJVXNED-CUIGNWKOSA-N. The full InChI is InChI=1S/C35H36F5NO5/c1-32-18-28(21-5-3-20(4-6-21)19-46-31(43)41-23-8-11-25(45-2)12-9-23)30-26-14-10-24(42)17-22(26)7-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-6,8-9,11-12,17,27-29,44H,7,10,13-16,18-19H2,1-2H3,(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-methoxyphenyl)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-methoxyphenyl)carbamate has a molecular weight of 645.67 g/mol, XLogP of 8.27, 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-methoxyphenyl)carbamate is sourced from PubChem (CID 50997029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).