fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C37H36ClF3O9 — CID 91376859

IUPACfluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@]3(C(=O)OCF)[C@H](C)C[C@H]4[C@@H]5CC(F)=C6CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1Cl
InChIInChI=1S/C37H36ClF3O9/c1-19-13-25-26-16-29(40)27-14-22(43)11-12-34(27,3)36(26,41)31(44)17-35(25,4)37(19,33(46)47-18-39)50-32(45)21-5-7-23(8-6-21)49-24-9-10-30(28(38)15-24)48-20(2)42/h5-12,15,19,25-26,31,44H,13-14,16-18H2,1-4H3/t19-,25+,26+,31+,34+,35+,36+,37+/m1/s1
InChIKeyIRTLGADFSLFLDO-ZOSSIEHISA-N
MW717.13 g/mol
LogP7.34
Rot. Bonds7

About fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 91376859) has the molecular formula C37H36ClF3O9 and a molecular weight of 717.13 g/mol. Its IUPAC name is fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namefluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID91376859
Molecular FormulaC37H36ClF3O9
Molecular Weight717.13 g/mol
Exact Mass716.20
IUPAC Namefluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@]3(C(=O)OCF)[C@H](C)C[C@H]4[C@@H]5CC(F)=C6CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1Cl
InChIInChI=1S/C37H36ClF3O9/c1-19-13-25-26-16-29(40)27-14-22(43)11-12-34(27,3)36(26,41)31(44)17-35(25,4)37(19,33(46)47-18-39)50-32(45)21-5-7-23(8-6-21)49-24-9-10-30(28(38)15-24)48-20(2)42/h5-12,15,19,25-26,31,44H,13-14,16-18H2,1-4H3/t19-,25+,26+,31+,34+,35+,36+,37+/m1/s1
InChIKeyIRTLGADFSLFLDO-ZOSSIEHISA-N
XLogP7.34
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 91376859) is fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@]3(C(=O)OCF)[C@H](C)C[C@H]4[C@@H]5CC(F)=C6CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cc2)cc1Cl.
What is the InChIKey of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is IRTLGADFSLFLDO-ZOSSIEHISA-N. The full InChI is InChI=1S/C37H36ClF3O9/c1-19-13-25-26-16-29(40)27-14-22(43)11-12-34(27,3)36(26,41)31(44)17-35(25,4)37(19,33(46)47-18-39)50-32(45)21-5-7-23(8-6-21)49-24-9-10-30(28(38)15-24)48-20(2)42/h5-12,15,19,25-26,31,44H,13-14,16-18H2,1-4H3/t19-,25+,26+,31+,34+,35+,36+,37+/m1/s1.
What are the key properties of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 717.13 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 91376859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).