[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

C44H51F5N2O7 — CID 88994660

IUPAC[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
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]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C44H51F5N2O7/c1-25-35(26(2)58-51-25)29-10-12-30(13-11-29)50-37(52)55-21-27-6-8-28(9-7-27)32-20-39(5)33(16-19-42(39,54)43(45,46)44(47,48)49)31-14-17-40(53)22-41(18-15-34(40)36(31)32)56-23-38(3,4)24-57-41/h6-13,31-33,53-54H,14-24H2,1-5H3,(H,50,52)/t31-,32+,33-,39-,40+,42-/m0/s1
InChIKeyZMMVVLVFFHVSNC-FVBWAXPSSA-N
MW814.89 g/mol
LogP9.93
Rot. Bonds6

About [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

[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 (PubChem CID 88994660) has the molecular formula C44H51F5N2O7 and a molecular weight of 814.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88994660
Molecular FormulaC44H51F5N2O7
Molecular Weight814.89 g/mol
Exact Mass814.36
IUPAC Name[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
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]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C44H51F5N2O7/c1-25-35(26(2)58-51-25)29-10-12-30(13-11-29)50-37(52)55-21-27-6-8-28(9-7-27)32-20-39(5)33(16-19-42(39,54)43(45,46)44(47,48)49)31-14-17-40(53)22-41(18-15-34(40)36(31)32)56-23-38(3,4)24-57-41/h6-13,31-33,53-54H,14-24H2,1-5H3,(H,50,52)/t31-,32+,33-,39-,40+,42-/m0/s1
InChIKeyZMMVVLVFFHVSNC-FVBWAXPSSA-N
XLogP9.93
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is ZMMVVLVFFHVSNC-FVBWAXPSSA-N. The full InChI is InChI=1S/C44H51F5N2O7/c1-25-35(26(2)58-51-25)29-10-12-30(13-11-29)50-37(52)55-21-27-6-8-28(9-7-27)32-20-39(5)33(16-19-42(39,54)43(45,46)44(47,48)49)31-14-17-40(53)22-41(18-15-34(40)36(31)32)56-23-38(3,4)24-57-41/h6-13,31-33,53-54H,14-24H2,1-5H3,(H,50,52)/t31-,32+,33-,39-,40+,42-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 814.89 g/mol, XLogP of 9.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88994660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).