[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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate

C39H39F5N2O5 — CID 88994832

IUPAC[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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate
SMILESCc1noc(C)c1-c1ccc(NC(=O)OCc2ccc([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/C39H39F5N2O5/c1-21-33(22(2)51-46-21)25-8-11-27(12-9-25)45-35(48)50-20-23-4-6-24(7-5-23)31-19-36(3)32(16-17-37(36,49)38(40,41)39(42,43)44)30-14-10-26-18-28(47)13-15-29(26)34(30)31/h4-9,11-12,18,30-32,49H,10,13-17,19-20H2,1-3H3,(H,45,48)/t30-,31+,32-,36-,37-/m0/s1
InChIKeySZWDMHGRPFJANM-JSUOZBLFSA-N
MW710.74 g/mol
LogP9.54
Rot. Bonds6

About [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate

[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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate (PubChem CID 88994832) has the molecular formula C39H39F5N2O5 and a molecular weight of 710.74 g/mol. Its IUPAC name is [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name[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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate
PubChem CID88994832
Molecular FormulaC39H39F5N2O5
Molecular Weight710.74 g/mol
Exact Mass710.28
IUPAC Name[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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate
SMILESCc1noc(C)c1-c1ccc(NC(=O)OCc2ccc([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/C39H39F5N2O5/c1-21-33(22(2)51-46-21)25-8-11-27(12-9-25)45-35(48)50-20-23-4-6-24(7-5-23)31-19-36(3)32(16-17-37(36,49)38(40,41)39(42,43)44)30-14-10-26-18-28(47)13-15-29(26)34(30)31/h4-9,11-12,18,30-32,49H,10,13-17,19-20H2,1-3H3,(H,45,48)/t30-,31+,32-,36-,37-/m0/s1
InChIKeySZWDMHGRPFJANM-JSUOZBLFSA-N
XLogP9.54
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate with MolForge

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Related Compounds

[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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
CID 50997383
[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate
CID 88994660
1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[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]urea
CID 88994797

Frequently Asked Questions

What is the IUPAC name of [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate?
The IUPAC name of [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate (CID 88994832) is [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate.
What is the SMILES notation for [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate?
The canonical SMILES for [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate is Cc1noc(C)c1-c1ccc(NC(=O)OCc2ccc([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 [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate?
The InChIKey is SZWDMHGRPFJANM-JSUOZBLFSA-N. The full InChI is InChI=1S/C39H39F5N2O5/c1-21-33(22(2)51-46-21)25-8-11-27(12-9-25)45-35(48)50-20-23-4-6-24(7-5-23)31-19-36(3)32(16-17-37(36,49)38(40,41)39(42,43)44)30-14-10-26-18-28(47)13-15-29(26)34(30)31/h4-9,11-12,18,30-32,49H,10,13-17,19-20H2,1-3H3,(H,45,48)/t30-,31+,32-,36-,37-/m0/s1.
What are the key properties of [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate?
[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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate has a molecular weight of 710.74 g/mol, XLogP of 9.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 88994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).