methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

C21H23F3O5S — CID 18640884

IUPACmethyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C21H23F3O5S/c1-20-10-9-15-14-5-4-13(19(25)28-2)11-12(14)3-6-16(15)17(20)7-8-18(20)29-30(26,27)21(22,23)24/h4-5,8,11,15-17H,3,6-7,9-10H2,1-2H3/t15-,16-,17+,20+/m1/s1
InChIKeyFNADCCDXQLRZLI-WWNBULGVSA-N
MW444.47 g/mol
LogP4.69
Rot. Bonds3

About methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 18640884) has the molecular formula C21H23F3O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID18640884
Molecular FormulaC21H23F3O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Namemethyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C21H23F3O5S/c1-20-10-9-15-14-5-4-13(19(25)28-2)11-12(14)3-6-16(15)17(20)7-8-18(20)29-30(26,27)21(22,23)24/h4-5,8,11,15-17H,3,6-7,9-10H2,1-2H3/t15-,16-,17+,20+/m1/s1
InChIKeyFNADCCDXQLRZLI-WWNBULGVSA-N
XLogP4.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 18640884) is methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12.
What is the InChIKey of methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is FNADCCDXQLRZLI-WWNBULGVSA-N. The full InChI is InChI=1S/C21H23F3O5S/c1-20-10-9-15-14-5-4-13(19(25)28-2)11-12(14)3-6-16(15)17(20)7-8-18(20)29-30(26,27)21(22,23)24/h4-5,8,11,15-17H,3,6-7,9-10H2,1-2H3/t15-,16-,17+,20+/m1/s1.
What are the key properties of methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,13S,14S)-13-methyl-17-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 18640884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).